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    HEADER    CELL CYCLE                              03-AUG-09   2WPA              
    TITLE     OPTIMISATION OF 6,6-DIMETHYL PYRROLO 3,4-C PYRAZOLES:                 
    TITLE    2 IDENTIFICATION OF PHA-793887, A POTENT CDK INHIBITOR                 
    TITLE    3 SUITABLE FOR INTRAVENOUS DOSING                                      
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
    COMPND   3 CHAIN: A, C;                                                         
    COMPND   4 SYNONYM: P33 PROTEIN KINASE;                                         
    COMPND   5 EC: 2.7.1.37;                                                        
    COMPND   6 ENGINEERED: YES;                                                     
    COMPND   7 MOL_ID: 2;                                                           
    COMPND   8 MOLECULE: CYCLIN A2;                                                 
    COMPND   9 CHAIN: B, D;                                                         
    COMPND  10 FRAGMENT: C-TERMINAL PORTION, RESIDUES 173-432;                      
    COMPND  11 SYNONYM: CYCLIN-A;                                                   
    COMPND  12 ENGINEERED: YES                                                      
    SOURCE    MOL_ID: 1;                                                            
    SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
    SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
    SOURCE   4 ORGANISM_TAXID: 9606;                                                
    SOURCE   5 EXPRESSION_SYSTEM: TRICHOPLUSIA NI;                                  
    SOURCE   6 EXPRESSION_SYSTEM_TAXID: 7111;                                       
    SOURCE   7 EXPRESSION_SYSTEM_CELL_LINE: HIGHFIVE;                               
    SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS;                          
    SOURCE   9 MOL_ID: 2;                                                           
    SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
    SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
    SOURCE  12 ORGANISM_TAXID: 9606;                                                
    SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
    SOURCE  14 EXPRESSION_SYSTEM_TAXID: 511693;                                     
    SOURCE  15 EXPRESSION_SYSTEM_STRAIN: BL21                                       
    KEYWDS    SERINE/THREONINE-PROTEIN 2 KINASE, CYCLIN, MITOSIS, CELL              
    KEYWDS   2 CYCLE, TRANSFERASE, ATP-BINDING, PHOSPHOPROTEIN,                     
    EXPDTA    X-RAY DIFFRACTION                                                     
    AUTHOR    M.G.BRASCA,C.ALBANESE,R.ALZANI,R.AMICI,N.AVANZI,D.BALLINARI,          
    AUTHOR   2 J.BISCHOFF,D.BORGHI,E.CASALE,V.CROCI,F.FIORENTINI,                   
    AUTHOR   3 A.ISACCHI,C.MERCURIO,M.NESI,P.ORSINI,W.PASTORI,E.PESENTI,            
    AUTHOR   4 P.PEVARELLO,P.ROUSSEL,M.VARASI,D.VOLPI,A.VULPETTI,M.CIOMEI           
    REVDAT   2   23-MAR-10 2WPA    1       JRNL                                     
    REVDAT   1   23-FEB-10 2WPA    0                                                
    JRNL        AUTH   M.G.BRASCA,C.ALBANESE,R.ALZANI,R.AMICI,N.AVANZI,             
    JRNL        AUTH 2 D.BALLINARI,J.BISCHOFF,D.BORGHI,E.CASALE,V.CROCI,            
    JRNL        AUTH 3 F.FIORENTINI,A.ISACCHI,C.MERCURIO,M.NESI,P.ORSINI,           
    JRNL        AUTH 4 W.PASTORI,E.PESENTI,P.PEVARELLO,P.ROUSSEL,M.VARASI,          
    JRNL        AUTH 5 D.VOLPI,A.VULPETTI,M.CIOMEI                                  
    JRNL        TITL   OPTIMIZATION OF 6,6-DIMETHYL PYRROLO[3,4-                    
    JRNL        TITL 2 C]PYRAZOLES: IDENTIFICATION OF PHA-793887, A                 
    JRNL        TITL 3 POTENT CDK INHIBITOR SUITABLE FOR INTRAVENOUS                
    JRNL        TITL 4 DOSING.                                                      
    JRNL        REF    BIOORG.MED.CHEM.              V.  18  1844 2010              
    JRNL        REFN                   ISSN 0960-0896                               
    JRNL        PMID   20153204                                                     
    JRNL        DOI    10.1016/J.BMC.2010.01.042                                    
    REMARK   2                                                                      
    REMARK   2 RESOLUTION.    2.51 ANGSTROMS.                                       
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : CNX                                                  
    REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
    REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
    REMARK   3               : READ,RICE,SIMONSON,WARREN                            
    REMARK   3                                                                      
    REMARK   3  DATA USED IN REFINEMENT.                                            
    REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.51                           
    REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.87                          
    REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
    REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 4128822.000                    
    REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
    REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.0                           
    REMARK   3   NUMBER OF REFLECTIONS             : 75119                          
    REMARK   3                                                                      
    REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
    REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
    REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
    REMARK   3   R VALUE     (WORKING + TEST SET) : 0.223                           
    REMARK   3   R VALUE            (WORKING SET) : 0.221                           
    REMARK   3   FREE R VALUE                     : 0.261                           
    REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
    REMARK   3   FREE R VALUE TEST SET COUNT      : 3803                            
    REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.004                           
    REMARK   3                                                                      
    REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
    REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2290               
    REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2270               
    REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.268                
    REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.100                
    REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 3803                 
    REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0040               
    REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 75119                
    REMARK   3                                                                      
    REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
    REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
    REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.50                         
    REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.66                         
    REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 92.70                        
    REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 11043                        
    REMARK   3   BIN R VALUE           (WORKING SET) : 0.3200                       
    REMARK   3   BIN FREE R VALUE                    : 0.3620                       
    REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.90                         
    REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 573                          
    REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.015                        
    REMARK   3                                                                      
    REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
    REMARK   3   PROTEIN ATOMS            : 8968                                    
    REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
    REMARK   3   HETEROGEN ATOMS          : 62                                      
    REMARK   3   SOLVENT ATOMS            : 225                                     
    REMARK   3                                                                      
    REMARK   3  B VALUES.                                                           
    REMARK   3   FROM WILSON PLOT           (A**2) : 48.30                          
    REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 53.20                          
    REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
    REMARK   3    B11 (A**2) : 4.33000                                              
    REMARK   3    B22 (A**2) : 4.33000                                              
    REMARK   3    B33 (A**2) : -8.66000                                             
    REMARK   3    B12 (A**2) : 0.13000                                              
    REMARK   3    B13 (A**2) : 0.00000                                              
    REMARK   3    B23 (A**2) : 0.00000                                              
    REMARK   3                                                                      
    REMARK   3  ESTIMATED COORDINATE ERROR.                                         
    REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.34                            
    REMARK   3   ESD FROM SIGMAA              (A) : 0.37                            
    REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
    REMARK   3                                                                      
    REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
    REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.42                            
    REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.42                            
    REMARK   3                                                                      
    REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
    REMARK   3   BOND LENGTHS                 (A) : 0.008                           
    REMARK   3   BOND ANGLES            (DEGREES) : 1.00                            
    REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 21.20                           
    REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.75                            
    REMARK   3                                                                      
    REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
    REMARK   3                                                                      
    REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
    REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.450 ; 1.500                
    REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.470 ; 2.000                
    REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.120 ; 2.000                
    REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.230 ; 2.500                
    REMARK   3                                                                      
    REMARK   3  BULK SOLVENT MODELING.                                              
    REMARK   3   METHOD USED : FLAT MODEL                                           
    REMARK   3   KSOL        : 0.32                                                 
    REMARK   3   BSOL        : 37.48                                                
    REMARK   3                                                                      
    REMARK   3  NCS MODEL : NONE                                                    
    REMARK   3                                                                      
    REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
    REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
    REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
    REMARK   3                                                                      
    REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
    REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
    REMARK   3  PARAMETER FILE  3  : 887.PAR                                        
    REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
    REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
    REMARK   3  TOPOLOGY FILE  3   : 887.TOP                                        
    REMARK   3                                                                      
    REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
    REMARK   4                                                                      
    REMARK   4 2WPA COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 03-AUG-09.                  
    REMARK 100 THE PDBE ID CODE IS EBI-40634.                                       
    REMARK 200                                                                      
    REMARK 200 EXPERIMENTAL DETAILS                                                 
    REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
    REMARK 200  DATE OF DATA COLLECTION        : NULL                               
    REMARK 200  TEMPERATURE           (KELVIN) : 100                                
    REMARK 200  PH                             : NULL                               
    REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
    REMARK 200                                                                      
    REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
    REMARK 200  RADIATION SOURCE               : ESRF                               
    REMARK 200  BEAMLINE                       : ID29                               
    REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
    REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
    REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
    REMARK 200  MONOCHROMATOR                  : NULL                               
    REMARK 200  OPTICS                         : NULL                               
    REMARK 200                                                                      
    REMARK 200  DETECTOR TYPE                  : CCD                                
    REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
    REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
    REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
    REMARK 200                                                                      
    REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 75187                              
    REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.50                               
    REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
    REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
    REMARK 200                                                                      
    REMARK 200 OVERALL.                                                             
    REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.3                               
    REMARK 200  DATA REDUNDANCY                : 3.6                                
    REMARK 200  R MERGE                    (I) : 0.10                               
    REMARK 200  R SYM                      (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.00                              
    REMARK 200                                                                      
    REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.59                     
    REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.9                               
    REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
    REMARK 200  R MERGE FOR SHELL          (I) : 0.53                               
    REMARK 200  R SYM FOR SHELL            (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.10                               
    REMARK 200                                                                      
    REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
    REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
    REMARK 200 SOFTWARE USED: NULL                                                  
    REMARK 200 STARTING MODEL: NONE                                                 
    REMARK 200                                                                      
    REMARK 200 REMARK: NONE                                                         
    REMARK 280                                                                      
    REMARK 280 CRYSTAL                                                              
    REMARK 280 SOLVENT CONTENT, VS   (%): 70                                        
    REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.17                     
    REMARK 280                                                                      
    REMARK 280 CRYSTALLIZATION CONDITIONS: 20% AMMONIUM SULPHATE,1M KCL,            
    REMARK 280  40MM HEPES PH 7                                                     
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
    REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 62 2 2                         
    REMARK 290                                                                      
    REMARK 290      SYMOP   SYMMETRY                                                
    REMARK 290     NNNMMM   OPERATOR                                                
    REMARK 290       1555   X,Y,Z                                                   
    REMARK 290       2555   -Y,X-Y,Z+2/3                                            
    REMARK 290       3555   -X+Y,-X,Z+1/3                                           
    REMARK 290       4555   -X,-Y,Z                                                 
    REMARK 290       5555   Y,-X+Y,Z+2/3                                            
    REMARK 290       6555   X-Y,X,Z+1/3                                             
    REMARK 290       7555   Y,X,-Z+2/3                                              
    REMARK 290       8555   X-Y,-Y,-Z                                               
    REMARK 290       9555   -X,-X+Y,-Z+1/3                                          
    REMARK 290      10555   -Y,-X,-Z+2/3                                            
    REMARK 290      11555   -X+Y,Y,-Z                                               
    REMARK 290      12555   X,X-Y,-Z+1/3                                            
    REMARK 290                                                                      
    REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
    REMARK 290           MMM -> TRANSLATION VECTOR                                  
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
    REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
    REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
    REMARK 290 RELATED MOLECULES.                                                   
    REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      143.42200            
    REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       71.71100            
    REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
    REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      143.42200            
    REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       71.71100            
    REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000      143.42200            
    REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
    REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000       71.71100            
    REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      143.42200            
    REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000        0.00000            
    REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
    REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
    REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       71.71100            
    REMARK 290                                                                      
    REMARK 290 REMARK: NULL                                                         
    REMARK 300                                                                      
    REMARK 300 BIOMOLECULE: 1, 2                                                    
    REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
    REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
    REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON              
    REMARK 300 BURIED SURFACE AREA.                                                 
    REMARK 350                                                                      
    REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
    REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
    REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
    REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
    REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
    REMARK 350                                                                      
    REMARK 350 BIOMOLECULE: 1                                                       
    REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
    REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
    REMARK 350 SOFTWARE USED: PISA                                                  
    REMARK 350 TOTAL BURIED SURFACE AREA: 3150 ANGSTROM**2                          
    REMARK 350 SURFACE AREA OF THE COMPLEX: 24280 ANGSTROM**2                       
    REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.4 KCAL/MOL                        
    REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
    REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 350                                                                      
    REMARK 350 BIOMOLECULE: 2                                                       
    REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
    REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
    REMARK 350 SOFTWARE USED: PISA                                                  
    REMARK 350 TOTAL BURIED SURFACE AREA: 2870 ANGSTROM**2                          
    REMARK 350 SURFACE AREA OF THE COMPLEX: 23790 ANGSTROM**2                       
    REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.9 KCAL/MOL                        
    REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D                                  
    REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
    REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
    REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
    REMARK 375                                                                      
    REMARK 375 SPECIAL POSITION                                                     
    REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
    REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
    REMARK 375 POSITIONS.                                                           
    REMARK 375                                                                      
    REMARK 375 ATOM RES CSSEQI                                                      
    REMARK 375      HOH A2005   LIES ON A SPECIAL POSITION.                         
    REMARK 465                                                                      
    REMARK 465 MISSING RESIDUES                                                     
    REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
    REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
    REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
    REMARK 465                                                                      
    REMARK 465   M RES C SSSEQI                                                     
    REMARK 465     GLY A    -4                                                      
    REMARK 465     GLU A   299                                                      
    REMARK 465     ARG A   300                                                      
    REMARK 465     PRO A   301                                                      
    REMARK 465     HIS A   302                                                      
    REMARK 465     ARG A   303                                                      
    REMARK 465     ASP A   304                                                      
    REMARK 465     GLY B   168                                                      
    REMARK 465     PRO B   169                                                      
    REMARK 465     LEU B   170                                                      
    REMARK 465     GLY B   171                                                      
    REMARK 465     SER B   172                                                      
    REMARK 465     ASN B   173                                                      
    REMARK 465     GLU B   174                                                      
    REMARK 465     GLY C    -4                                                      
    REMARK 465     PRO C    -3                                                      
    REMARK 465     LEU C    -2                                                      
    REMARK 465     VAL C    -1                                                      
    REMARK 465     GLU C   299                                                      
    REMARK 465     ARG C   300                                                      
    REMARK 465     PRO C   301                                                      
    REMARK 465     HIS C   302                                                      
    REMARK 465     ARG C   303                                                      
    REMARK 465     ASP C   304                                                      
    REMARK 465     GLY D   168                                                      
    REMARK 465     PRO D   169                                                      
    REMARK 465     LEU D   170                                                      
    REMARK 465     GLY D   171                                                      
    REMARK 465     SER D   172                                                      
    REMARK 465     ASN D   173                                                      
    REMARK 465     GLU D   174                                                      
    REMARK 465     VAL D   175                                                      
    REMARK 465     PRO D   176                                                      
    REMARK 465     ASP D   177                                                      
    REMARK 465     TYR D   178                                                      
    REMARK 500                                                                      
    REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
    REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
    REMARK 500                                                                      
    REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
    REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
    REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
    REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
    REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
    REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
    REMARK 500                                                                      
    REMARK 500 DISTANCE CUTOFF:                                                     
    REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
    REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
    REMARK 500                                                                      
    REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
    REMARK 500                                                                      
    REMARK 500   O    HOH D  2006     O    HOH D  2006    10775      2.08           
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 500                                                                      
    REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
    REMARK 500 SUBTOPIC: TORSION ANGLES                                             
    REMARK 500                                                                      
    REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
    REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
    REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
    REMARK 500                                                                      
    REMARK 500 STANDARD TABLE:                                                      
    REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
    REMARK 500                                                                      
    REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
    REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
    REMARK 500                                                                      
    REMARK 500  M RES CSSEQI        PSI       PHI                                   
    REMARK 500    THR A  41       55.40     30.70                                   
    REMARK 500    ARG A 126       -3.12     78.51                                   
    REMARK 500    ASP A 127       41.65   -143.72                                   
    REMARK 500    ASP A 145       88.70     58.02                                   
    REMARK 500    TRP B 372      106.12    -16.44                                   
    REMARK 500    GLU C  42      -52.36   -132.71                                   
    REMARK 500    ARG C 126       -2.73     78.20                                   
    REMARK 500    ASP C 127       47.36   -146.39                                   
    REMARK 500    ASP C 145       90.93     58.47                                   
    REMARK 500    TYR C 159       98.28    -54.72                                   
    REMARK 500    THR C 160      -28.89    -38.34                                   
    REMARK 500    HIS C 161       66.39   -119.56                                   
    REMARK 500    GLU C 162      124.87     68.69                                   
    REMARK 500    VAL C 163      -53.13   -121.71                                   
    REMARK 500    ARG C 199       -3.51     66.24                                   
    REMARK 500    PRO C 254       -0.40    -56.88                                   
    REMARK 500    LYS C 291       69.58   -117.02                                   
    REMARK 500    PHE D 304       14.92     57.03                                   
    REMARK 500    TRP D 372      121.70    -33.79                                   
    REMARK 500    ASN D 431       48.61     38.91                                   
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 500                                                                      
    REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
    REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
    REMARK 500                                                                      
    REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
    REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
    REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
    REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
    REMARK 500                                 MODEL     OMEGA                      
    REMARK 500 ILE D  206     THR D  207                 -148.42                    
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 800                                                                      
    REMARK 800 SITE                                                                 
    REMARK 800 SITE_IDENTIFIER: AC1                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 D1433                 
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC2                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1300                 
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC3                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 889 A1301                 
    REMARK 800                                                                      
    REMARK 800 SITE_IDENTIFIER: AC4                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 889 C1300                 
    REMARK 900                                                                      
    REMARK 900 RELATED ENTRIES                                                      
    REMARK 900 RELATED ID: 1PYE   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH INHIBITOR                            
    REMARK 900 RELATED ID: 1H08   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
    REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
    REMARK 900 RELATED ID: 2VTH   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2B53   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
    REMARK 900  COMPLEXED WITH DIN-234325                                           
    REMARK 900 RELATED ID: 1V1K   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
    REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
    REMARK 900 RELATED ID: 1OKV   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
    REMARK 900  ARG-LEU-ILE-PHE-NH2                                                 
    REMARK 900 RELATED ID: 1H25   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM E2F                                       
    REMARK 900 RELATED ID: 1KE7   RELATED DB: PDB                                   
    REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
    REMARK 900  WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-                                
    REMARK 900  BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-                            
    REMARK 900  OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-                                
    REMARK 900  ONE                                                                 
    REMARK 900 RELATED ID: 1PXK   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
    REMARK 900  THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-                                    
    REMARK 900  HYDROXYIMINOFORMAMIDE                                               
    REMARK 900 RELATED ID: 2WIH   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-848125                          
    REMARK 900 RELATED ID: 2BHH   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
    REMARK 900  COMPLEX WITH THE INHIBITOR 4-                                       
    REMARK 900  HYDROXYPIPERINDINESULFONYL-INDIRUBINE                               
    REMARK 900 RELATED ID: 2VTA   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2UUE   RELATED DB: PDB                                   
    REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF                         
    REMARK 900   CYCLIN BINDING GROOVE INHIBITORS                                   
    REMARK 900 RELATED ID: 1GZ8   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR 2-AMINO-6-(3'-METHYL-                            
    REMARK 900  2'-OXO)BUTOXYPURINE                                                 
    REMARK 900 RELATED ID: 1E1V   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR NU2058                                           
    REMARK 900 RELATED ID: 1OL2   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
    REMARK 900  ARG-LEU-ASN-(P-F-PHE)-NH2                                           
    REMARK 900 RELATED ID: 1H27   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM P27                                       
    REMARK 900 RELATED ID: 1JSV   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
    REMARK 900   (CDK2) INCOMPLEX WITH 4-[(6-AMINO-4-                               
    REMARK 900  PYRIMIDINYL)AMINO]BENZENESULFONAMIDE                                
    REMARK 900 RELATED ID: 2B52   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
    REMARK 900  COMPLEXED WITH DPH-042562                                           
    REMARK 900 RELATED ID: 2WHA   RELATED DB: PDB                                   
    REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE                              
    REMARK 900  INHIBITORS OF CDK2, CYCLIN A THROUGH                                
    REMARK 900  STRUCTURE GUIDED DESIGN                                             
    REMARK 900 RELATED ID: 1KE5   RELATED DB: PDB                                   
    REMARK 900  CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-                            
    REMARK 900  1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]                              
    REMARK 900  AMINO}BENZENESULFONAMIDE                                            
    REMARK 900 RELATED ID: 1FIN   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
    REMARK 900 RELATED ID: 2C5O   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2C68   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 2VTT   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1P2A   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CYCLIN DEPENDENT KINASE 2                          
    REMARK 900   (CKD2) WITH ATRISUBSTITUTED NAPHTHOSTYRIL                          
    REMARK 900  INHIBITOR                                                           
    REMARK 900 RELATED ID: 2C4G   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514                          
    REMARK 900 RELATED ID: 2VTQ   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1H1Q   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6094                        
    REMARK 900 RELATED ID: 1W0X   RELATED DB: PDB                                   
    REMARK 900  CRYSTALS STRUCTURE OF HUMAN CDK2 IN COMPLEX                         
    REMARK 900   WITH THE INHIBITOR OLOMOUCINE.                                     
    REMARK 900 RELATED ID: 1PXO   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR [4-(2-AMINO-4-METHYL-                             
    REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-                             
    REMARK 900  PHENYL)-AMINE                                                       
    REMARK 900 RELATED ID: 2W05   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN                                
    REMARK 900  IMIDAZOLYL PYRIMIDINE, COMPOUND 5B                                  
    REMARK 900 RELATED ID: 1KE9   RELATED DB: PDB                                   
    REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
    REMARK 900  WITH 3-{[4-({[AMINO(IMINO)METHYL]                                   
    REMARK 900  AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-                         
    REMARK 900  DIHYDRO-1H-INDOLE                                                   
    REMARK 900 RELATED ID: 2A0C   RELATED DB: PDB                                   
    REMARK 900  HUMAN CDK2 IN COMPLEX WITH OLOMOUCINE II,                           
    REMARK 900  A NOVEL 2,6,9-TRISUBSTITUTED PURINE CYCLIN                          
    REMARK 900  -DEPENDENT KINASE INHIBITOR                                         
    REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    REMARK 900 RELATED ID: 1JSU   RELATED DB: PDB                                   
    REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
    REMARK 900 RELATED ID: 1PXN   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR 4-[4-(4-METHYL-2-                                 
    REMARK 900  METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-                              
    REMARK 900  YLAMINO]-PHENOL                                                     
    REMARK 900 RELATED ID: 2UZE   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2V0D   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2VTM   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1OIQ   RELATED DB: PDB                                   
    REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
    REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
    REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
    REMARK 900 RELATED ID: 1H1R   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6086                        
    REMARK 900 RELATED ID: 2IW8   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
    REMARK 900  CYCLIN A F82H-L83V-H84D MUTANT WITH AN                              
    REMARK 900  O6-CYCLOHEXYLMETHYLGUANINE INHIBITOR                                
    REMARK 900 RELATED ID: 1PW2   RELATED DB: PDB                                   
    REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT                             
    REMARK 900  KINASE 2                                                            
    REMARK 900 RELATED ID: 1HCL   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    REMARK 900 RELATED ID: 1GIH   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE CDK4INHIBITOR                                              
    REMARK 900 RELATED ID: 2WHB   RELATED DB: PDB                                   
    REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE                              
    REMARK 900  INHIBITORS OF CDK2, CYCLIN A THROUGH                                
    REMARK 900  STRUCTURE GUIDED DESIGN                                             
    REMARK 900 RELATED ID: 2W06   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 IN COMPLEX WITH AN                                
    REMARK 900  IMIDAZOLYL PYRIMIDINE, COMPOUND 5C                                  
    REMARK 900 RELATED ID: 2VTN   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1JST   RELATED DB: PDB                                   
    REMARK 900  PHOSPHORYLATED CYCLIN-DEPENDENT KINASE-2 BOUND                      
    REMARK 900   TO CYCLIN A                                                        
    REMARK 900 RELATED ID: 1OIU   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
    REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
    REMARK 900 RELATED ID: 1PXM   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR 3-[4-(2,4-DIMETHYL-                               
    REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL                           
    REMARK 900 RELATED ID: 1B38   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    REMARK 900 RELATED ID: 1FQ1   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF KINASE ASSOCIATED                              
    REMARK 900  PHOSPHATASE (KAP) INCOMPLEX WITH PHOSPHO-CDK2                       
    REMARK 900 RELATED ID: 1VYW   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137                          
    REMARK 900 RELATED ID: 1H1P   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU2058                        
    REMARK 900 RELATED ID: 2WMA   RELATED DB: PDB                                   
    REMARK 900  STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF                        
    REMARK 900  CYCLIZATION OF PEPTIDE LIGANDS FOR THE                              
    REMARK 900  RECRUITMENT SITE OF CYCLIN A                                        
    REMARK 900 RELATED ID: 2C69   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 1URC   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ARG-                            
    REMARK 900  ARG-LEU-ASN-(P-F-PHE)-NH2                                           
    REMARK 900 RELATED ID: 1PXI   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR 4-(2,5-DICHLORO-THIOPHEN-                         
    REMARK 900  3-YL)-PYRIMIDIN-2-YLAMINE                                           
    REMARK 900 RELATED ID: 2C6I   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 1YKR   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH AN                                   
    REMARK 900  AMINOIMIDAZO PYRIDINEINHIBITOR                                      
    REMARK 900 RELATED ID: 2W17   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH THE IMIDAZOLE                                  
    REMARK 900  PYRIMIDINE AMIDE, COMPOUND (S)-8B                                   
    REMARK 900 RELATED ID: 2C6K   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 2C5Y   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2UZD   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
    REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY                             
    REMARK 900  CRYSTALLOGRAPHY                                                     
    REMARK 900 RELATED ID: 2J9M   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF CDK2 IN COMPLEX WITH                           
    REMARK 900  MACROCYCLIC AMINOPYRIMIDINE                                         
    REMARK 900 RELATED ID: 1VYZ   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227                         
    REMARK 900 RELATED ID: 2VTI   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1JVP   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (                                   
    REMARK 900  UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365                         
    REMARK 900 RELATED ID: 1W98   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY                          
    REMARK 900  CYCLIN E                                                            
    REMARK 900 RELATED ID: 2WIP   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A COMPLEXED WITH                           
    REMARK 900  8-ANILINO-1-METHYL-4,5-DIHYDRO-1H-                                  
    REMARK 900  PYRAZOLO[4,3-H] QUINAZOLINE-3-CARBOXYLIC                            
    REMARK 900  ACID                                                                
    REMARK 900 RELATED ID: 1PKD   RELATED DB: PDB                                   
    REMARK 900  THE CRYSTAL STRUCTURE OF UCN-01 IN COMPLEX                          
    REMARK 900   WITH PHOSPHO-CDK2/CYCLIN A                                         
    REMARK 900 RELATED ID: 1P5E   RELATED DB: PDB                                   
    REMARK 900  THE STRUCURE OF PHOSPHO-CDK2/CYCLIN A IN                            
    REMARK 900  COMPLEX WITH THEINHIBITOR 4,5,6,7-                                  
    REMARK 900  TETRABROMOBENZOTRIAZOLE (TBS)                                       
    REMARK 900 RELATED ID: 2VTS   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2C5P   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2UZN   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2B54   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)                              
    REMARK 900  COMPLEXED WITH DIN-232305                                           
    REMARK 900 RELATED ID: 1KE6   RELATED DB: PDB                                   
    REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
    REMARK 900  WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO                              
    REMARK 900  -8H-[1,3]THIAZOLO[5,4-E]INDOL-8-                                    
    REMARK 900  YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE                         
    REMARK 900 RELATED ID: 1PXJ   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR 4-(2,4-DIMETHYL-THIAZOL-                          
    REMARK 900  5-YL)-PYRIMIDIN-2-YLAMINE                                           
    REMARK 900 RELATED ID: 2UZL   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2CCI   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 CYCLIN A                          
    REMARK 900  IN COMPLEX WITH A PEPTIDE CONTAINING BOTH                           
    REMARK 900  THE SUBSTRATE AND RECRUITMENT SITES OF CDC6                         
    REMARK 900 RELATED ID: 2G9X   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF THR 160 PHOSPHORYLATED CDK2/                           
    REMARK 900  CYCLIN A INCOMPLEX WITH THE INHIBITOR NU6271                        
    REMARK 900 RELATED ID: 2BKZ   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
    REMARK 900 RELATED ID: 1Y91   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
    REMARK 900 RELATED ID: 2IW6   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
    REMARK 900  CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE                      
    REMARK 900   INHIBITOR                                                          
    REMARK 900 RELATED ID: 1GIJ   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE CDK4INHIBITOR                                              
    REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
    REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE                              
    REMARK 900  INHIBITOR                                                           
    REMARK 900 RELATED ID: 1H0V   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
    REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[(R                            
    REMARK 900  )-PYRROLIDINO-5'-YL]METHOXYPURINE                                   
    REMARK 900 RELATED ID: 2IW9   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2-                             
    REMARK 900  CYCLIN A COMPLEXED WITH A BISANILINOPYRIMIDINE                      
    REMARK 900   INHIBITOR                                                          
    REMARK 900 RELATED ID: 1W8C   RELATED DB: PDB                                   
    REMARK 900  CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-                        
    REMARK 900  8-ISOPROPYL-9H-PURIN-2-YLAMINE AND                                  
    REMARK 900  MONOMERIC CDK2                                                      
    REMARK 900 RELATED ID: 1BUH   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2 KINASE                          
    REMARK 900  COMPLEX WITHCELL CYCLE-REGULATORY PROTEIN                           
    REMARK 900  CKSHS1                                                              
    REMARK 900 RELATED ID: 2BPM   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529                          
    REMARK 900 RELATED ID: 2BTS   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-230032                         
    REMARK 900 RELATED ID: 1FVV   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
    REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
    REMARK 900 RELATED ID: 1OKW   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR AC-ARG-                           
    REMARK 900  ARG-LEU-ASN-(M-CL-PHE)-NH2                                          
    REMARK 900 RELATED ID: 2A4L   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 IN COMPLEX                          
    REMARK 900  WITH ROSCOVITINE                                                    
    REMARK 900 RELATED ID: 2VTP   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2C6T   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 1FVT   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
    REMARK 900   (CDK2) INCOMPLEX WITH AN OXINDOLE INHIBITOR                        
    REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
    REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
    REMARK 900  PEPTIDE COMPLEX                                                     
    REMARK 900 RELATED ID: 2W1H   RELATED DB: PDB                                   
    REMARK 900  FRAGMENT-BASED DISCOVERY OF THE PYRAZOL-4-                          
    REMARK 900  YL UREA (AT9283), A MULTI-TARGETED KINASE                           
    REMARK 900  INHIBITOR WITH POTENT AURORA KINASE ACTIVITY                        
    REMARK 900 RELATED ID: 2VU3   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2B55   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
    REMARK 900  COMPLEXED WITHINDENOPYRAXOLE DIN-101312                             
    REMARK 900 RELATED ID: 1OGU   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH A 2-ARYLAMINO-4-                            
    REMARK 900  CYCLOHEXYLMETHYL-5-NITROSO-6-AMINOPYRIMIDINE                        
    REMARK 900  INHIBITOR                                                           
    REMARK 900 RELATED ID: 1PF8   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT                         
    REMARK 900  KINASE 2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                       
    REMARK 900 RELATED ID: 1H1S   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH THE INHIBITOR NU6102                        
    REMARK 900 RELATED ID: 2C5V   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2JGZ   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF PHOSPHO-CDK2 IN COMPLEX                        
    REMARK 900   WITH CYCLIN B                                                      
    REMARK 900 RELATED ID: 2BHE   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
    REMARK 900  COMPLEX WITH THE INHIBITOR 5-BROMO-                                 
    REMARK 900  INDIRUBINE                                                          
    REMARK 900 RELATED ID: 1URW   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]                              
    REMARK 900  PYRIDAZINE                                                          
    REMARK 900 RELATED ID: 1OIY   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
    REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
    REMARK 900 RELATED ID: 2C6L   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 1F5Q   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF MURINE GAMMA HERPESVIRUS                       
    REMARK 900   CYCLIN COMPLEXED TO HUMAN CYCLIN DEPENDANT                         
    REMARK 900  KINASE 2                                                            
    REMARK 900 RELATED ID: 2C6O   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 2VTL   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1OL1   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-CIT-                            
    REMARK 900  CIT-LEU-ILE-(P-F-PHE)-NH2                                           
    REMARK 900 RELATED ID: 1H01   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 2, 4                           
    REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
    REMARK 900 RELATED ID: 2UZB   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2WFY   RELATED DB: PDB                                   
    REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE                              
    REMARK 900  INHIBITORS OF CDK2, CYCLIN A THROUGH                                
    REMARK 900  STRUCTURE GUIDED DESIGN                                             
    REMARK 900 RELATED ID: 1OIR   RELATED DB: PDB                                   
    REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
    REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
    REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
    REMARK 900 RELATED ID: 1OI9   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF HUMAN THR160-PHOSPHO CDK2/                             
    REMARK 900  CYCLIN A COMPLEXED WITH A 6-                                        
    REMARK 900  CYCLOHEXYLMETHYLOXY-2-ANILINO-PURINE INHIBITOR                      
    REMARK 900 RELATED ID: 2VTJ   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 2CJM   RELATED DB: PDB                                   
    REMARK 900  MECHANISM OF CDK INHIBITION BY ACTIVE SITE                          
    REMARK 900  PHOSPHORYLATION: CDK2 Y15P T160P IN COMPLEX                         
    REMARK 900  WITH CYCLIN A STRUCTURE                                             
    REMARK 900 RELATED ID: 2C5N   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2WEV   RELATED DB: PDB                                   
    REMARK 900  TRUNCATION AND OPTIMISATION OF PEPTIDE                              
    REMARK 900  INHIBITORS OF CDK2, CYCLIN A THROUGH                                
    REMARK 900  STRUCTURE GUIDED DESIGN                                             
    REMARK 900 RELATED ID: 2C5X   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    REMARK 900 RELATED ID: 2C6M   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE HUMAN CDK2                                 
    REMARK 900  COMPLEXED WITH THE TRIAZOLOPYRIMIDINE INHIBITOR                     
    REMARK 900 RELATED ID: 1OIT   RELATED DB: PDB                                   
    REMARK 900  IMIDAZOPYRIDINES: A POTENT AND SELECTIVE CLASS                      
    REMARK 900   OF CYCLIN-DEPENDENT KINASE INHIBITORS                              
    REMARK 900  IDENTIFIED THROUGH STRUCTURE-BASED HYBRIDISATION                    
    REMARK 900 RELATED ID: 1GY3   RELATED DB: PDB                                   
    REMARK 900  PCDK2/CYCLIN A IN COMPLEX WITH MGADP,                               
    REMARK 900  NITRATE AND PEPTIDE SUBSTRATE                                       
    REMARK 900 RELATED ID: 2V22   RELATED DB: PDB                                   
    REMARK 900  REPLACE: A STRATEGY FOR ITERATIVE DESIGN OF                         
    REMARK 900   CYCLIN BINDING GROOVE INHIBITORS                                   
    REMARK 900 RELATED ID: 2VV9   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZOLE PIPERAZINE                        
    REMARK 900 RELATED ID: 1DI8   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CYCLIN-DEPENDENT KINASE 2                          
    REMARK 900   (CDK2) IN COMPLEX WITH 4-[3-                                       
    REMARK 900  HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE                            
    REMARK 900 RELATED ID: 1GII   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE CDK4INHIBITOR                                              
    REMARK 900 RELATED ID: 2WMB   RELATED DB: PDB                                   
    REMARK 900  STRUCTURAL AND THERMODYNAMIC CONSEQUENCES OF                        
    REMARK 900  CYCLIZATION OF PEPTIDE LIGANDS FOR THE                              
    REMARK 900  RECRUITMENT SITE OF CYCLIN A                                        
    REMARK 900 RELATED ID: 1E9H   RELATED DB: PDB                                   
    REMARK 900  THR 160 PHOSPHORYLATED CDK2 - HUMAN CYCLIN                          
    REMARK 900  A3 COMPLEX WITH THE INHIBITOR INDIRUBIN-5-                          
    REMARK 900  SULPHONATE BOUND                                                    
    REMARK 900 RELATED ID: 1DM2   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
    REMARK 900 RELATED ID: 2VTO   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1H24   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE                            
    REMARK 900  RECRUITMENT PEPTIDE FROM E2F                                        
    REMARK 900 RELATED ID: 2UZO   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A THIAZOLIDINONE INHIBITOR                                     
    REMARK 900 RELATED ID: 2EXM   RELATED DB: PDB                                   
    REMARK 900  HUMAN CDK2 IN COMPLEX WITH ISOPENTENYLADENINE                       
    REMARK 900 RELATED ID: 1H00   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
    REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
    REMARK 900 RELATED ID: 2CLX   RELATED DB: PDB                                   
    REMARK 900  4-ARYLAZO-3,5-DIAMINO-1H-PYRAZOLE CDK                               
    REMARK 900  INHIBITORS: SAR STUDY, CRYSTAL STRUCTURE IN                         
    REMARK 900  COMPLEX WITH CDK2, SELECTIVITY, AND CELLULAR                        
    REMARK 900  EFFECTS                                                             
    REMARK 900 RELATED ID: 1PXP   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR N-[4-(2,4-DIMETHYL-                               
    REMARK 900  THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-                                
    REMARK 900  DIMETHYL-BENZENE-1,4-DIAMINE                                        
    REMARK 900 RELATED ID: 2CCH   RELATED DB: PDB                                   
    REMARK 900  THE CRYSTAL STRUCTURE OF CDK2 CYCLIN A IN                           
    REMARK 900   COMPLEX WITH A SUBSTRATE PEPTIDE DERIVED                           
    REMARK 900  FROM CDC MODIFIED WITH A GAMMA-LINKED ATP                           
    REMARK 900   ANALOGUE                                                           
    REMARK 900 RELATED ID: 2BTR   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873                         
    REMARK 900 RELATED ID: 1B39   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 PHOSPHORYLATED                      
    REMARK 900   ON THR 160                                                         
    REMARK 900 RELATED ID: 1AQ1   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR STAUROSPORINE                                    
    REMARK 900 RELATED ID: 1H0W   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN                          
    REMARK 900  COMPLEX WITH THE INHIBITOR 2-AMINO-6-[                              
    REMARK 900  CYCLOHEX-3-ENYL]METHOXYPURINE                                       
    REMARK 900 RELATED ID: 1G5S   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN DEPENDENT                         
    REMARK 900  KINASE 2 (CDK2)IN COMPLEX WITH THE                                  
    REMARK 900  INHIBITOR H717                                                      
    REMARK 900 RELATED ID: 1CKP   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
    REMARK 900 RELATED ID: 1PXL   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THEINHIBITOR [4-(2,4-DIMETHYL-THIAZOL-                         
    REMARK 900  5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-                           
    REMARK 900  PHENYL)-AMINE                                                       
    REMARK 900 RELATED ID: 1H28   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM P107                                      
    REMARK 900 RELATED ID: 1KE8   RELATED DB: PDB                                   
    REMARK 900  CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED                          
    REMARK 900  WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3                              
    REMARK 900  -YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-                            
    REMARK 900  YL)BENZENESULFONAMIDE                                               
    REMARK 900 RELATED ID: 2VTR   RELATED DB: PDB                                   
    REMARK 900  IDENTIFICATION OF N-(4-PIPERIDINYL)-4-(2,6                          
    REMARK 900  -DICHLOROBENZOYLAMINO)-1H-PYRAZOLE-3-                               
    REMARK 900  CARBOXAMIDE (AT7519), A NOVEL CYCLIN DEPENDENT                      
    REMARK 900   KINASE INHIBITOR USING FRAGMENT-BASED X-                           
    REMARK 900  RAY CRYSTALLOGRAPHY AND STRUCTURE BASED DRUG                        
    REMARK 900  DESIGN.                                                             
    REMARK 900 RELATED ID: 1H26   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM P53                                       
    REMARK 900 RELATED ID: 1H07   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH A DISUBSTITUTED 4, 6                           
    REMARK 900  -BIS ANILINO PYRIMIDINE CDK4 INHIBITOR                              
    REMARK 900 RELATED ID: 1E1X   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR NU6027                                           
    REMARK 900 RELATED ID: 1Y8Y   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 COMPLEXED                           
    REMARK 900  WITH A PYRAZOLO[1,5-A]PYRIMIDINE INHIBITOR                          
    DBREF  2WPA A   -4     0  PDB    2WPA     2WPA            -4      0             
    DBREF  2WPA A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
    DBREF  2WPA A  299   304  PDB    2WPA     2WPA           299    304             
    DBREF  2WPA B  168   172  PDB    2WPA     2WPA           168    172             
    DBREF  2WPA B  173   432  UNP    P20248   CCNA2_HUMAN    173    432             
    DBREF  2WPA C   -4     0  PDB    2WPA     2WPA            -4      0             
    DBREF  2WPA C    1   298  UNP    P24941   CDK2_HUMAN       1    298             
    DBREF  2WPA C  299   304  PDB    2WPA     2WPA           299    304             
    DBREF  2WPA D  168   172  PDB    2WPA     2WPA           168    172             
    DBREF  2WPA D  173   432  UNP    P20248   CCNA2_HUMAN    173    432             
    SEQRES   1 A  309  GLY PRO LEU VAL ASP MET GLU ASN PHE GLN LYS VAL GLU          
    SEQRES   2 A  309  LYS ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA          
    SEQRES   3 A  309  ARG ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS          
    SEQRES   4 A  309  ILE ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR          
    SEQRES   5 A  309  ALA ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS          
    SEQRES   6 A  309  PRO ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU          
    SEQRES   7 A  309  ASN LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP          
    SEQRES   8 A  309  LEU LYS LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE          
    SEQRES   9 A  309  PRO LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU          
    SEQRES  10 A  309  GLN GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS          
    SEQRES  11 A  309  ARG ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU          
    SEQRES  12 A  309  GLY ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA          
    SEQRES  13 A  309  PHE GLY VAL PRO VAL ARG THR TYR THR HIS GLU VAL VAL          
    SEQRES  14 A  309  THR LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS          
    SEQRES  15 A  309  LYS TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY          
    SEQRES  16 A  309  CYS ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE          
    SEQRES  17 A  309  PRO GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE          
    SEQRES  18 A  309  ARG THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY          
    SEQRES  19 A  309  VAL THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS          
    SEQRES  20 A  309  TRP ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU          
    SEQRES  21 A  309  ASP GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS          
    SEQRES  22 A  309  TYR ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU          
    SEQRES  23 A  309  ALA HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO          
    SEQRES  24 A  309  HIS LEU ARG LEU GLU ARG PRO HIS ARG ASP                      
    SEQRES   1 B  265  GLY PRO LEU GLY SER ASN GLU VAL PRO ASP TYR HIS GLU          
    SEQRES   2 B  265  ASP ILE HIS THR TYR LEU ARG GLU MET GLU VAL LYS CYS          
    SEQRES   3 B  265  LYS PRO LYS VAL GLY TYR MET LYS LYS GLN PRO ASP ILE          
    SEQRES   4 B  265  THR ASN SER MET ARG ALA ILE LEU VAL ASP TRP LEU VAL          
    SEQRES   5 B  265  GLU VAL GLY GLU GLU TYR LYS LEU GLN ASN GLU THR LEU          
    SEQRES   6 B  265  HIS LEU ALA VAL ASN TYR ILE ASP ARG PHE LEU SER SER          
    SEQRES   7 B  265  MET SER VAL LEU ARG GLY LYS LEU GLN LEU VAL GLY THR          
    SEQRES   8 B  265  ALA ALA MET LEU LEU ALA SER LYS PHE GLU GLU ILE TYR          
    SEQRES   9 B  265  PRO PRO GLU VAL ALA GLU PHE VAL TYR ILE THR ASP ASP          
    SEQRES  10 B  265  THR TYR THR LYS LYS GLN VAL LEU ARG MET GLU HIS LEU          
    SEQRES  11 B  265  VAL LEU LYS VAL LEU THR PHE ASP LEU ALA ALA PRO THR          
    SEQRES  12 B  265  VAL ASN GLN PHE LEU THR GLN TYR PHE LEU HIS GLN GLN          
    SEQRES  13 B  265  PRO ALA ASN CYS LYS VAL GLU SER LEU ALA MET PHE LEU          
    SEQRES  14 B  265  GLY GLU LEU SER LEU ILE ASP ALA ASP PRO TYR LEU LYS          
    SEQRES  15 B  265  TYR LEU PRO SER VAL ILE ALA GLY ALA ALA PHE HIS LEU          
    SEQRES  16 B  265  ALA LEU TYR THR VAL THR GLY GLN SER TRP PRO GLU SER          
    SEQRES  17 B  265  LEU ILE ARG LYS THR GLY TYR THR LEU GLU SER LEU LYS          
    SEQRES  18 B  265  PRO CYS LEU MET ASP LEU HIS GLN THR TYR LEU LYS ALA          
    SEQRES  19 B  265  PRO GLN HIS ALA GLN GLN SER ILE ARG GLU LYS TYR LYS          
    SEQRES  20 B  265  ASN SER LYS TYR HIS GLY VAL SER LEU LEU ASN PRO PRO          
    SEQRES  21 B  265  GLU THR LEU ASN LEU                                          
    SEQRES   1 C  309  GLY PRO LEU VAL ASP MET GLU ASN PHE GLN LYS VAL GLU          
    SEQRES   2 C  309  LYS ILE GLY GLU GLY THR TYR GLY VAL VAL TYR LYS ALA          
    SEQRES   3 C  309  ARG ASN LYS LEU THR GLY GLU VAL VAL ALA LEU LYS LYS          
    SEQRES   4 C  309  ILE ARG LEU ASP THR GLU THR GLU GLY VAL PRO SER THR          
    SEQRES   5 C  309  ALA ILE ARG GLU ILE SER LEU LEU LYS GLU LEU ASN HIS          
    SEQRES   6 C  309  PRO ASN ILE VAL LYS LEU LEU ASP VAL ILE HIS THR GLU          
    SEQRES   7 C  309  ASN LYS LEU TYR LEU VAL PHE GLU PHE LEU HIS GLN ASP          
    SEQRES   8 C  309  LEU LYS LYS PHE MET ASP ALA SER ALA LEU THR GLY ILE          
    SEQRES   9 C  309  PRO LEU PRO LEU ILE LYS SER TYR LEU PHE GLN LEU LEU          
    SEQRES  10 C  309  GLN GLY LEU ALA PHE CYS HIS SER HIS ARG VAL LEU HIS          
    SEQRES  11 C  309  ARG ASP LEU LYS PRO GLN ASN LEU LEU ILE ASN THR GLU          
    SEQRES  12 C  309  GLY ALA ILE LYS LEU ALA ASP PHE GLY LEU ALA ARG ALA          
    SEQRES  13 C  309  PHE GLY VAL PRO VAL ARG THR TYR THR HIS GLU VAL VAL          
    SEQRES  14 C  309  THR LEU TRP TYR ARG ALA PRO GLU ILE LEU LEU GLY CYS          
    SEQRES  15 C  309  LYS TYR TYR SER THR ALA VAL ASP ILE TRP SER LEU GLY          
    SEQRES  16 C  309  CYS ILE PHE ALA GLU MET VAL THR ARG ARG ALA LEU PHE          
    SEQRES  17 C  309  PRO GLY ASP SER GLU ILE ASP GLN LEU PHE ARG ILE PHE          
    SEQRES  18 C  309  ARG THR LEU GLY THR PRO ASP GLU VAL VAL TRP PRO GLY          
    SEQRES  19 C  309  VAL THR SER MET PRO ASP TYR LYS PRO SER PHE PRO LYS          
    SEQRES  20 C  309  TRP ALA ARG GLN ASP PHE SER LYS VAL VAL PRO PRO LEU          
    SEQRES  21 C  309  ASP GLU ASP GLY ARG SER LEU LEU SER GLN MET LEU HIS          
    SEQRES  22 C  309  TYR ASP PRO ASN LYS ARG ILE SER ALA LYS ALA ALA LEU          
    SEQRES  23 C  309  ALA HIS PRO PHE PHE GLN ASP VAL THR LYS PRO VAL PRO          
    SEQRES  24 C  309  HIS LEU ARG LEU GLU ARG PRO HIS ARG ASP                      
    SEQRES   1 D  265  GLY PRO LEU GLY SER ASN GLU VAL PRO ASP TYR HIS GLU          
    SEQRES   2 D  265  ASP ILE HIS THR TYR LEU ARG GLU MET GLU VAL LYS CYS          
    SEQRES   3 D  265  LYS PRO LYS VAL GLY TYR MET LYS LYS GLN PRO ASP ILE          
    SEQRES   4 D  265  THR ASN SER MET ARG ALA ILE LEU VAL ASP TRP LEU VAL          
    SEQRES   5 D  265  GLU VAL GLY GLU GLU TYR LYS LEU GLN ASN GLU THR LEU          
    SEQRES   6 D  265  HIS LEU ALA VAL ASN TYR ILE ASP ARG PHE LEU SER SER          
    SEQRES   7 D  265  MET SER VAL LEU ARG GLY LYS LEU GLN LEU VAL GLY THR          
    SEQRES   8 D  265  ALA ALA MET LEU LEU ALA SER LYS PHE GLU GLU ILE TYR          
    SEQRES   9 D  265  PRO PRO GLU VAL ALA GLU PHE VAL TYR ILE THR ASP ASP          
    SEQRES  10 D  265  THR TYR THR LYS LYS GLN VAL LEU ARG MET GLU HIS LEU          
    SEQRES  11 D  265  VAL LEU LYS VAL LEU THR PHE ASP LEU ALA ALA PRO THR          
    SEQRES  12 D  265  VAL ASN GLN PHE LEU THR GLN TYR PHE LEU HIS GLN GLN          
    SEQRES  13 D  265  PRO ALA ASN CYS LYS VAL GLU SER LEU ALA MET PHE LEU          
    SEQRES  14 D  265  GLY GLU LEU SER LEU ILE ASP ALA ASP PRO TYR LEU LYS          
    SEQRES  15 D  265  TYR LEU PRO SER VAL ILE ALA GLY ALA ALA PHE HIS LEU          
    SEQRES  16 D  265  ALA LEU TYR THR VAL THR GLY GLN SER TRP PRO GLU SER          
    SEQRES  17 D  265  LEU ILE ARG LYS THR GLY TYR THR LEU GLU SER LEU LYS          
    SEQRES  18 D  265  PRO CYS LEU MET ASP LEU HIS GLN THR TYR LEU LYS ALA          
    SEQRES  19 D  265  PRO GLN HIS ALA GLN GLN SER ILE ARG GLU LYS TYR LYS          
    SEQRES  20 D  265  ASN SER LYS TYR HIS GLY VAL SER LEU LEU ASN PRO PRO          
    SEQRES  21 D  265  GLU THR LEU ASN LEU                                          
    HET    SO4  D1433       5                                                       
    HET    SO4  A1300       5                                                       
    HET    889  A1301      26                                                       
    HET    889  C1300      26                                                       
    HETNAM     SO4 SULFATE ION                                                      
    HETNAM     889 N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)                      
    HETNAM   2 889  CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]                      
    HETNAM   3 889  PYRAZOL-3-YL}-3-METHYLBUTANAMIDE                                
    FORMUL   5  SO4    2(O4 S 2-)                                                   
    FORMUL   6  889    2(C19 H31 N5 O2)                                             
    FORMUL   7  HOH   *225(H2 O)                                                    
    HELIX    1   1 PRO A   -3  ASN A    3  1                                   7    
    HELIX    2   2 PRO A   45  LYS A   56  1                                  12    
    HELIX    3   3 LEU A   87  SER A   94  1                                   8    
    HELIX    4   4 PRO A  100  GLN A  113  1                                  14    
    HELIX    5   5 LEU A  115  SER A  120  1                                   6    
    HELIX    6   6 LYS A  129  GLN A  131  5                                   3    
    HELIX    7   7 THR A  165  ARG A  169  5                                   5    
    HELIX    8   8 ALA A  170  LEU A  175  1                                   6    
    HELIX    9   9 THR A  182  LEU A  189  1                                   8    
    HELIX   10  10 CYS A  191  ARG A  199  1                                   9    
    HELIX   11  11 SER A  207  LEU A  219  1                                  13    
    HELIX   12  12 ASP A  247  VAL A  251  5                                   5    
    HELIX   13  13 ARG A  260  LEU A  267  1                                   8    
    HELIX   14  14 SER A  276  LEU A  281  1                                   6    
    HELIX   15  15 ALA A  282  GLN A  287  5                                   6    
    HELIX   16  16 TYR B  178  CYS B  193  1                                  16    
    HELIX   17  17 TYR B  199  GLN B  203  5                                   5    
    HELIX   18  18 THR B  207  VAL B  221  1                                  15    
    HELIX   19  19 GLN B  228  SER B  244  1                                  17    
    HELIX   20  20 THR B  258  GLU B  269  1                                  12    
    HELIX   21  21 GLU B  274  ILE B  281  1                                   8    
    HELIX   22  22 THR B  287  THR B  303  1                                  17    
    HELIX   23  23 THR B  310  LEU B  320  1                                  11    
    HELIX   24  24 ASN B  326  LEU B  336  1                                  11    
    HELIX   25  25 GLU B  338  ILE B  342  5                                   5    
    HELIX   26  26 ASP B  343  LEU B  348  1                                   6    
    HELIX   27  27 LEU B  351  ALA B  356  1                                   6    
    HELIX   28  28 ALA B  358  THR B  368  1                                  11    
    HELIX   29  29 PRO B  373  THR B  380  1                                   8    
    HELIX   30  30 THR B  383  LYS B  400  1                                  18    
    HELIX   31  31 ALA B  401  HIS B  404  5                                   4    
    HELIX   32  32 GLN B  407  TYR B  413  1                                   7    
    HELIX   33  33 LYS B  414  HIS B  419  5                                   6    
    HELIX   34  34 ASP C    0  GLU C    2  5                                   3    
    HELIX   35  35 PRO C   45  LEU C   58  1                                  14    
    HELIX   36  36 LEU C   87  SER C   94  1                                   8    
    HELIX   37  37 PRO C  100  GLN C  113  1                                  14    
    HELIX   38  38 LEU C  115  HIS C  121  1                                   7    
    HELIX   39  39 LYS C  129  GLN C  131  5                                   3    
    HELIX   40  40 THR C  165  ARG C  169  5                                   5    
    HELIX   41  41 ALA C  170  LEU C  175  1                                   6    
    HELIX   42  42 THR C  182  LEU C  189  1                                   8    
    HELIX   43  43 CYS C  191  ARG C  199  1                                   9    
    HELIX   44  44 SER C  207  LEU C  219  1                                  13    
    HELIX   45  45 ASP C  247  VAL C  252  1                                   6    
    HELIX   46  46 ARG C  260  LEU C  267  1                                   8    
    HELIX   47  47 SER C  276  LEU C  281  1                                   6    
    HELIX   48  48 HIS C  283  GLN C  287  5                                   5    
    HELIX   49  49 HIS D  179  CYS D  193  1                                  15    
    HELIX   50  50 TYR D  199  GLN D  203  5                                   5    
    HELIX   51  51 THR D  207  VAL D  221  1                                  15    
    HELIX   52  52 GLN D  228  MET D  246  1                                  19    
    HELIX   53  53 THR D  258  GLU D  269  1                                  12    
    HELIX   54  54 GLU D  274  THR D  282  1                                   9    
    HELIX   55  55 THR D  287  LEU D  302  1                                  16    
    HELIX   56  56 THR D  310  LEU D  320  1                                  11    
    HELIX   57  57 ASN D  326  LEU D  336  1                                  11    
    HELIX   58  58 GLU D  338  ILE D  342  5                                   5    
    HELIX   59  59 ASP D  343  LEU D  348  1                                   6    
    HELIX   60  60 LEU D  351  ALA D  356  1                                   6    
    HELIX   61  61 ALA D  358  THR D  368  1                                  11    
    HELIX   62  62 PRO D  373  THR D  380  1                                   8    
    HELIX   63  63 LEU D  387  ALA D  401  1                                  15    
    HELIX   64  64 PRO D  402  HIS D  404  5                                   3    
    HELIX   65  65 GLN D  407  TYR D  413  1                                   7    
    HELIX   66  66 LYS D  414  HIS D  419  5                                   6    
    SHEET    1  AA 5 PHE A   4  LYS A   9  0                                        
    SHEET    2  AA 5 VAL A  18  ASN A  23 -1  O  LYS A  20   N  VAL A   7           
    SHEET    3  AA 5 VAL A  29  ARG A  36 -1  O  VAL A  30   N  ALA A  21           
    SHEET    4  AA 5 LYS A  75  PHE A  80 -1  O  LEU A  76   N  ILE A  35           
    SHEET    5  AA 5 LEU A  66  HIS A  71 -1  N  LEU A  67   O  VAL A  79           
    SHEET    1  AB 3 GLN A  85  ASP A  86  0                                        
    SHEET    2  AB 3 LEU A 133  ILE A 135 -1  O  ILE A 135   N  GLN A  85           
    SHEET    3  AB 3 ILE A 141  LEU A 143 -1  O  LYS A 142   N  LEU A 134           
    SHEET    1  AC 2 VAL A 123  LEU A 124  0                                        
    SHEET    2  AC 2 ARG A 150  ALA A 151 -1  O  ARG A 150   N  LEU A 124           
    SHEET    1  CA 5 PHE C   4  LYS C   9  0                                        
    SHEET    2  CA 5 VAL C  18  ASN C  23 -1  O  LYS C  20   N  VAL C   7           
    SHEET    3  CA 5 VAL C  29  ARG C  36 -1  O  VAL C  30   N  ALA C  21           
    SHEET    4  CA 5 LYS C  75  GLU C  81 -1  O  LEU C  76   N  ILE C  35           
    SHEET    5  CA 5 LEU C  66  HIS C  71 -1  N  LEU C  67   O  VAL C  79           
    SHEET    1  CB 3 GLN C  85  ASP C  86  0                                        
    SHEET    2  CB 3 LEU C 133  ILE C 135 -1  O  ILE C 135   N  GLN C  85           
    SHEET    3  CB 3 ILE C 141  LEU C 143 -1  O  LYS C 142   N  LEU C 134           
    SHEET    1  CC 2 VAL C 123  LEU C 124  0                                        
    SHEET    2  CC 2 ARG C 150  ALA C 151 -1  O  ARG C 150   N  LEU C 124           
    CISPEP   1 GLN B  323    PRO B  324          0       -13.54                     
    CISPEP   2 ASP B  345    PRO B  346          0         6.66                     
    CISPEP   3 GLN D  323    PRO D  324          0       -12.27                     
    CISPEP   4 ASP D  345    PRO D  346          0         8.58                     
    SITE     1 AC1  4 ARG D 410  LYS D 414  LEU D 423  HOH D2096                    
    SITE     1 AC2  3 ASP A 256  GLU A 257  ARG A 260                               
    SITE     1 AC3 13 ILE A  10  TYR A  15  ALA A  31  LYS A  33                    
    SITE     2 AC3 13 PHE A  80  GLU A  81  LEU A  83  GLN A  85                    
    SITE     3 AC3 13 ASP A  86  GLN A 131  ASN A 132  LEU A 134                    
    SITE     4 AC3 13 ASP A 145                                                     
    SITE     1 AC4 14 ILE C  10  TYR C  15  ALA C  31  LYS C  33                    
    SITE     2 AC4 14 PHE C  80  GLU C  81  LEU C  83  HIS C  84                    
    SITE     3 AC4 14 GLN C  85  ASP C  86  GLN C 131  ASN C 132                    
    SITE     4 AC4 14 LEU C 134  ASP C 145                                          
    CRYST1  186.533  186.533  215.133  90.00  90.00 120.00 P 62 2 2     24          
    ORIGX1      1.000000  0.000000  0.000000        0.00000                         
    ORIGX2      0.000000  1.000000  0.000000        0.00000                         
    ORIGX3      0.000000  0.000000  1.000000        0.00000                         
    SCALE1      0.005361  0.003095  0.000000        0.00000                         
    SCALE2      0.000000  0.006190  0.000000        0.00000                         
    SCALE3      0.000000  0.000000  0.004648        0.00000                         

    3D molecular view of vibration

    Displacement vectors
    Display
    Animation
    Display

    Still image of displacement vectors and GIF animation


    Mode 1

    Time-average properties and properties of the 10 lowest-frequency modes

    Fluctuation of atoms:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of dihedral angles:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of atomsFluctuation of dihedral angles

    Correlations between fluctuations of atoms

    Mode 1
    Correlations between fluctuations of atoms - Mode 1
    Time Average
    Time Average
    Distance map
    Distance map

    Calculation note

    PDB file name : pdb2wpa.ent

    Chains and HETATMs selected: 
      ATOM        A
      ATOM        B

    The following atoms are removed from PDB data on concern that they may have 
    abnormally large fluctuations, because they interact with few atoms.
      ATOM   1969  CG  LYS A 242     -29.154 231.785 145.727  1.00 51.67           C  
      ATOM   1970  CD  LYS A 242     -30.391 232.683 145.945  1.00 54.66           C  
      ATOM   1971  CE  LYS A 242     -31.682 231.867 146.153  1.00 54.50           C  
      ATOM   1972  NZ  LYS A 242     -31.787 231.269 147.522  1.00 55.46           N  
      ATOM   2615  CG  LYS B 196     -44.169 196.592  96.707  1.00 72.87           C  
      ATOM   2616  CD  LYS B 196     -44.096 195.566  95.558  1.00 75.36           C  
      ATOM   2617  CE  LYS B 196     -43.254 196.078  94.379  1.00 76.24           C  
      ATOM   2618  NZ  LYS B 196     -43.443 195.288  93.114  1.00 76.05           N  
      ATOM   2655  CG  LYS B 201     -52.465 190.241  95.619  1.00 72.46           C  
      ATOM   2656  CD  LYS B 201     -53.560 190.670  94.636  1.00 75.68           C  
      ATOM   2657  CE  LYS B 201     -54.241 189.465  93.959  1.00 77.31           C  
      ATOM   2658  NZ  LYS B 201     -55.273 189.863  92.941  1.00 76.76           N  
      ATOM   3459  CG  LYS B 300     -29.290 191.476 103.279  1.00 51.88           C  
      ATOM   3460  CD  LYS B 300     -28.438 190.233 102.986  1.00 55.84           C  
      ATOM   3461  CE  LYS B 300     -29.298 189.032 102.523  1.00 59.64           C  
      ATOM   3462  NZ  LYS B 300     -29.951 189.180 101.174  1.00 60.08           N  

    = Normal mode analysis calculation =

    No. of modes used in the calculation : All modes.

    Parameters of potential energies:
      1-4 and 1-5 non-bonded interactions: E(d) = A*exp(-d(PDB)**2/B**2)(d-d(PDB))**2.
      Loop-closing potential:              E(d) = A*(d-d(PDB))**2.
        for a disulfide bond and one of the bonds in the DNA and RNA sugar ring.
      where d and d(PDB) are distances between atoms in calculation and in PDB data, 
      respectively.

      Interaction type   A       B      Cutoff distance (A)
        1-4             1.00    5.00      100.00
        1-5             1.00    5.00      100.00
        Loop-closing  100.00

    Temperature adjustment by magnitude of fluctuation:
      Set to mean displacements of atoms       0.500 A

    Animation
      No. of frames: 11
      Mean displacements (A):    0.50

    Displacement vector
      Mean length of vectors (A):    3.00