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    HEADER    TRANSFERASE                             06-JUN-05   2BTR              
    TITLE     STRUCTURE OF CDK2 COMPLEXED WITH PNU-198873                           
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: CELL DIVISION PROTEIN KINASE 2;                            
    COMPND   3 CHAIN: A;                                                            
    COMPND   4 SYNONYM: P33 PROTEIN KINASE;                                         
    COMPND   5 EC: 2.7.1.37;                                                        
    COMPND   6 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                           
    KEYWDS    PROTEIN KINASE, TRANSFERASE, SERINE/THREONINE-PROTEIN 2               
    KEYWDS   2 KINASE, PHOSPHORYLATION, CELL DIVISION                               
    EXPDTA    X-RAY DIFFRACTION                                                     
    AUTHOR    A.VULPETTI,E.CASALE,F.ROLETTO,R.AMICI,M.VILLA,P.PEVARELLO             
    REVDAT   3   24-FEB-09 2BTR    1       VERSN                                    
    REVDAT   2   09-MAR-06 2BTR    1       SOURCE JRNL                              
    REVDAT   1   09-NOV-05 2BTR    0                                                
    JRNL        AUTH   A.VULPETTI,E.CASALE,F.ROLETTO,R.AMICI,M.VILLA,               
    JRNL        AUTH 2 P.PEVARELLO                                                  
    JRNL        TITL   STRUCTURE-BASED DRUG DESIGN TO THE DISCOVERY OF              
    JRNL        TITL 2 NEW 2-AMINOTHIAZOLE CDK2 INHIBITORS.                         
    JRNL        REF    J.MOL.GRAPH.MODEL.            V.  24   341 2006              
    JRNL        REFN                   ISSN 1093-3263                               
    JRNL        PMID   16260160                                                     
    JRNL        DOI    10.1016/J.JMGM.2005.09.012                                   
    REMARK   2                                                                      
    REMARK   2 RESOLUTION.    1.85 ANGSTROMS.                                       
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
    REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
    REMARK   3                                                                      
    REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
    REMARK   3                                                                      
    REMARK   3  DATA USED IN REFINEMENT.                                            
    REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.85                           
    REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
    REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
    REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.5                           
    REMARK   3   NUMBER OF REFLECTIONS             : 22169                          
    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) : 0.226                           
    REMARK   3   R VALUE            (WORKING SET) : 0.223                           
    REMARK   3   FREE R VALUE                     : 0.272                           
    REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
    REMARK   3   FREE R VALUE TEST SET COUNT      : 1200                            
    REMARK   3                                                                      
    REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
    REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
    REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.85                         
    REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.90                         
    REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1606                         
    REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
    REMARK   3   BIN R VALUE           (WORKING SET) : 0.2340                       
    REMARK   3   BIN FREE R VALUE SET COUNT          : 86                           
    REMARK   3   BIN FREE R VALUE                    : 0.3100                       
    REMARK   3                                                                      
    REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
    REMARK   3   PROTEIN ATOMS            : 2215                                    
    REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
    REMARK   3   HETEROGEN ATOMS          : 18                                      
    REMARK   3   SOLVENT ATOMS            : 67                                      
    REMARK   3                                                                      
    REMARK   3  B VALUES.                                                           
    REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
    REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.71                          
    REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
    REMARK   3    B11 (A**2) : 0.01000                                              
    REMARK   3    B22 (A**2) : -1.53000                                             
    REMARK   3    B33 (A**2) : 1.52000                                              
    REMARK   3    B12 (A**2) : 0.00000                                              
    REMARK   3    B13 (A**2) : 0.00000                                              
    REMARK   3    B23 (A**2) : 0.00000                                              
    REMARK   3                                                                      
    REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
    REMARK   3   ESU BASED ON R VALUE                            (A): 0.179         
    REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.167         
    REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.106         
    REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.374         
    REMARK   3                                                                      
    REMARK   3 CORRELATION COEFFICIENTS.                                            
    REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.928                         
    REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.891                         
    REMARK   3                                                                      
    REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
    REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2289 ; 0.016 ; 0.022       
    REMARK   3   BOND LENGTHS OTHERS               (A):  2142 ; 0.002 ; 0.020       
    REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3101 ; 1.521 ; 1.976       
    REMARK   3   BOND ANGLES OTHERS          (DEGREES):  4985 ; 0.911 ; 3.000       
    REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   272 ; 6.338 ; 5.000       
    REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
    REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
    REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
    REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   350 ; 0.143 ; 0.200       
    REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2465 ; 0.008 ; 0.020       
    REMARK   3   GENERAL PLANES OTHERS             (A):   464 ; 0.004 ; 0.020       
    REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   463 ; 0.221 ; 0.200       
    REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  2454 ; 0.242 ; 0.200       
    REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED TORSION OTHERS         (A):  1342 ; 0.087 ; 0.200       
    REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    65 ; 0.125 ; 0.200       
    REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
    REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
    REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    12 ; 0.131 ; 0.200       
    REMARK   3   SYMMETRY VDW OTHERS               (A):    58 ; 0.271 ; 0.200       
    REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     8 ; 0.159 ; 0.200       
    REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
    REMARK   3                                                                      
    REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
    REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1375 ; 1.104 ; 1.500       
    REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  2231 ; 1.947 ; 2.000       
    REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   914 ; 2.593 ; 3.000       
    REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   870 ; 4.109 ; 4.500       
    REMARK   3                                                                      
    REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
    REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3                                                                      
    REMARK   3  NCS RESTRAINTS STATISTICS                                           
    REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
    REMARK   3                                                                      
    REMARK   3  TLS DETAILS                                                         
    REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
    REMARK   3                                                                      
    REMARK   3  BULK SOLVENT MODELLING.                                             
    REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
    REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
    REMARK   3   VDW PROBE RADIUS   : 1.40                                          
    REMARK   3   ION PROBE RADIUS   : 0.80                                          
    REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
    REMARK   3                                                                      
    REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
    REMARK   3  RIDING POSITIONS.                                                   
    REMARK   4                                                                      
    REMARK   4 2BTR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON  06-JUN-05.                 
    REMARK 100 THE PDBE ID CODE IS EBI-24364.                                       
    REMARK 200                                                                      
    REMARK 200 EXPERIMENTAL DETAILS                                                 
    REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
    REMARK 200  DATE OF DATA COLLECTION        : 23-NOV-98                          
    REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
    REMARK 200  PH                             : 7.40                               
    REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
    REMARK 200                                                                      
    REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
    REMARK 200  RADIATION SOURCE               : ELETTRA                            
    REMARK 200  BEAMLINE                       : 5.2R                               
    REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
    REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
    REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
    REMARK 200  MONOCHROMATOR                  : NULL                               
    REMARK 200  OPTICS                         : NULL                               
    REMARK 200                                                                      
    REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
    REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
    REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
    REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
    REMARK 200                                                                      
    REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23407                              
    REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
    REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
    REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
    REMARK 200                                                                      
    REMARK 200 OVERALL.                                                             
    REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.4                               
    REMARK 200  DATA REDUNDANCY                : 3.500                              
    REMARK 200  R MERGE                    (I) : 0.05000                            
    REMARK 200  R SYM                      (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.2000                            
    REMARK 200                                                                      
    REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.00                     
    REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.4                               
    REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
    REMARK 200  R MERGE FOR SHELL          (I) : 0.21000                            
    REMARK 200  R SYM FOR SHELL            (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.000                              
    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: NULL                                                 
    REMARK 200                                                                      
    REMARK 200 REMARK: NULL                                                         
    REMARK 280                                                                      
    REMARK 280 CRYSTAL                                                              
    REMARK 280 SOLVENT CONTENT, VS  (%): 41.48                                      
    REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.12                     
    REMARK 280                                                                      
    REMARK 280 CRYSTALLIZATION CONDITIONS: 10 PERCENT PEG4000,50 MM                 
    REMARK 280  AMMONIUM ACETATE, 50 MM HEPES PH 7.4                                
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
    REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
    REMARK 290                                                                      
    REMARK 290      SYMOP   SYMMETRY                                                
    REMARK 290     NNNMMM   OPERATOR                                                
    REMARK 290       1555   X,Y,Z                                                   
    REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
    REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
    REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
    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 -1.000000  0.000000  0.000000       26.60750            
    REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.79400            
    REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       35.80750            
    REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.79400            
    REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.60750            
    REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       35.80750            
    REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
    REMARK 290                                                                      
    REMARK 290 REMARK: NULL                                                         
    REMARK 300                                                                      
    REMARK 300 BIOMOLECULE: 1                                                       
    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 GENERATING THE BIOMOLECULE                                           
    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: MONOMERIC                         
    REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
    REMARK 350 SOFTWARE USED: PQS                                                   
    REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
    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 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     ARG A    36                                                      
    REMARK 465     LEU A    37                                                      
    REMARK 465     ASP A    38                                                      
    REMARK 465     THR A    39                                                      
    REMARK 465     GLU A    40                                                      
    REMARK 465     THR A    41                                                      
    REMARK 465     GLU A    42                                                      
    REMARK 465     GLY A    43                                                      
    REMARK 465     VAL A    44                                                      
    REMARK 465     PRO A    45                                                      
    REMARK 465     SER A    46                                                      
    REMARK 465     ARG A   150                                                      
    REMARK 465     ALA A   151                                                      
    REMARK 465     PHE A   152                                                      
    REMARK 465     GLY A   153                                                      
    REMARK 465     VAL A   154                                                      
    REMARK 465     PRO A   155                                                      
    REMARK 465     VAL A   156                                                      
    REMARK 465     ARG A   157                                                      
    REMARK 465     THR A   158                                                      
    REMARK 465     TYR A   159                                                      
    REMARK 465     THR A   160                                                      
    REMARK 465     HIS A   161                                                      
    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 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    LEU A  25      -86.22    -78.87                                   
    REMARK 500    THR A  72      114.01   -176.71                                   
    REMARK 500    GLU A  73       36.79     70.96                                   
    REMARK 500    ASN A  74       12.59     57.19                                   
    REMARK 500    ARG A 126      -22.31     83.11                                   
    REMARK 500    ASP A 145       41.31     71.66                                   
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 525                                                                      
    REMARK 525 SOLVENT                                                              
    REMARK 525                                                                      
    REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
    REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
    REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
    REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
    REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
    REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
    REMARK 525 NUMBER; I=INSERTION CODE):                                           
    REMARK 800                                                                      
    REMARK 800 SITE                                                                 
    REMARK 800 SITE_IDENTIFIER: AC1                                                 
    REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
    REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE U73 A 300                 
    REMARK 900                                                                      
    REMARK 900 RELATED ENTRIES                                                      
    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: 1B38   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    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: 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: 1CKP   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR PURVALANOL B                                     
    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: 1DM2   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR HYMENIALDISINE                                   
    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: 1E1X   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE INHIBITOR NU6027                                           
    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: 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: 1FIN   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A - CYCLIN-DEPENDENT KINASE 2 COMPLEX                        
    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: 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: 1FVV   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURE OF CDK2/CYCLIN A IN COMPLEX                           
    REMARK 900   WITH AN OXINDOLEINHIBITOR                                          
    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: 1GIH   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE CDK4INHIBITOR                                              
    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: 1GIJ   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED                           
    REMARK 900  WITH THE CDK4INHIBITOR                                              
    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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 1H24   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH A 9 RESIDUE                            
    REMARK 900  RECRUITMENT PEPTIDE FROM E2F                                        
    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: 1H26   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM P53                                       
    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: 1H28   RELATED DB: PDB                                   
    REMARK 900  CDK2/CYCLINA IN COMPLEX WITH AN 11-RESIDUE                          
    REMARK 900   RECRUITMENT PEPTIDE FROM P107                                      
    REMARK 900 RELATED ID: 1HCK   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    REMARK 900 RELATED ID: 1HCL   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN-DEPENDENT KINASE 2                                     
    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: 1JSU   RELATED DB: PDB                                   
    REMARK 900  P27(KIP1)/CYCLIN A/CDK2 COMPLEX                                     
    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: 1JVP   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CDK2 (                                   
    REMARK 900  UNPHOSPHORYLATED) INCOMPLEX WITH PKF049-365                         
    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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 1OKU   RELATED DB: PDB                                   
    REMARK 900  CYCLIN A BINDING GROOVE INHIBITOR H-ALA-                            
    REMARK 900  ALA-ABU-ARG-ER-LEU-ILE-(P-F-PHE)-NH2                                
    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: 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: 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: 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: 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: 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: 1PF8   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT                         
    REMARK 900  KINASE 2COMPLEXED WITH A NUCLEOSIDE INHIBITOR                       
    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: 1PW2   RELATED DB: PDB                                   
    REMARK 900  APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT                             
    REMARK 900  KINASE 2                                                            
    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: 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: 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: 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: 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: 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: 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: 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: 1PYE   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF CDK2 WITH INHIBITOR                            
    REMARK 900 RELATED ID: 1QMZ   RELATED DB: PDB                                   
    REMARK 900  PHOSPHORYLATED CDK2-CYCLYIN A-SUBSTRATE                             
    REMARK 900  PEPTIDE COMPLEX                                                     
    REMARK 900 RELATED ID: 1R78   RELATED DB: PDB                                   
    REMARK 900  CDK2 COMPLEX WITH A 4-ALKYNYL OXINDOLE                              
    REMARK 900  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: 1URW   RELATED DB: PDB                                   
    REMARK 900  CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-B]                              
    REMARK 900  PYRIDAZINE                                                          
    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: 1VYW   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2/CYCLIN A WITH PNU-292137                          
    REMARK 900 RELATED ID: 1VYZ   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2 COMPLEXED WITH PNU-181227                         
    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: 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: 1W98   RELATED DB: PDB                                   
    REMARK 900  THE STRUCTURAL BASIS OF CDK2 ACTIVATION BY                          
    REMARK 900  CYCLIN E                                                            
    REMARK 900 RELATED ID: 1WCC   RELATED DB: PDB                                   
    REMARK 900  SCREENING FOR FRAGMENT BINDING BY X-RAY                             
    REMARK 900  CRYSTALLOGRAPHY                                                     
    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                          
    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: 2B52   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CDK2)                              
    REMARK 900  COMPLEXED WITH DPH-042562                                           
    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: 2B54   RELATED DB: PDB                                   
    REMARK 900  HUMAN CYCLIN DEPENDENT KINASE 2 (CKD2)                              
    REMARK 900  COMPLEXED WITH DIN-232305                                           
    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: 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: 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: 2BKZ   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-404611                          
    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: 2C4G   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514                          
    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: 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: 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: 2C5T   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: 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: 2C5Y   RELATED DB: PDB                                   
    REMARK 900  DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE                        
    REMARK 900  AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG                        
    REMARK 900   DESIGN                                                             
    DBREF  2BTR A    1   298  UNP    P24941   CDK2_HUMAN       1    298             
    SEQRES   1 A  298  MET GLU ASN PHE GLN LYS VAL GLU LYS ILE GLY GLU GLY          
    SEQRES   2 A  298  THR TYR GLY VAL VAL TYR LYS ALA ARG ASN LYS LEU THR          
    SEQRES   3 A  298  GLY GLU VAL VAL ALA LEU LYS LYS ILE ARG LEU ASP THR          
    SEQRES   4 A  298  GLU THR GLU GLY VAL PRO SER THR ALA ILE ARG GLU ILE          
    SEQRES   5 A  298  SER LEU LEU LYS GLU LEU ASN HIS PRO ASN ILE VAL LYS          
    SEQRES   6 A  298  LEU LEU ASP VAL ILE HIS THR GLU ASN LYS LEU TYR LEU          
    SEQRES   7 A  298  VAL PHE GLU PHE LEU HIS GLN ASP LEU LYS LYS PHE MET          
    SEQRES   8 A  298  ASP ALA SER ALA LEU THR GLY ILE PRO LEU PRO LEU ILE          
    SEQRES   9 A  298  LYS SER TYR LEU PHE GLN LEU LEU GLN GLY LEU ALA PHE          
    SEQRES  10 A  298  CYS HIS SER HIS ARG VAL LEU HIS ARG ASP LEU LYS PRO          
    SEQRES  11 A  298  GLN ASN LEU LEU ILE ASN THR GLU GLY ALA ILE LYS LEU          
    SEQRES  12 A  298  ALA ASP PHE GLY LEU ALA ARG ALA PHE GLY VAL PRO VAL          
    SEQRES  13 A  298  ARG THR TYR THR HIS GLU VAL VAL THR LEU TRP TYR ARG          
    SEQRES  14 A  298  ALA PRO GLU ILE LEU LEU GLY CYS LYS TYR TYR SER THR          
    SEQRES  15 A  298  ALA VAL ASP ILE TRP SER LEU GLY CYS ILE PHE ALA GLU          
    SEQRES  16 A  298  MET VAL THR ARG ARG ALA LEU PHE PRO GLY ASP SER GLU          
    SEQRES  17 A  298  ILE ASP GLN LEU PHE ARG ILE PHE ARG THR LEU GLY THR          
    SEQRES  18 A  298  PRO ASP GLU VAL VAL TRP PRO GLY VAL THR SER MET PRO          
    SEQRES  19 A  298  ASP TYR LYS PRO SER PHE PRO LYS TRP ALA ARG GLN ASP          
    SEQRES  20 A  298  PHE SER LYS VAL VAL PRO PRO LEU ASP GLU ASP GLY ARG          
    SEQRES  21 A  298  SER LEU LEU SER GLN MET LEU HIS TYR ASP PRO ASN LYS          
    SEQRES  22 A  298  ARG ILE SER ALA LYS ALA ALA LEU ALA HIS PRO PHE PHE          
    SEQRES  23 A  298  GLN ASP VAL THR LYS PRO VAL PRO HIS LEU ARG LEU              
    HET    U73  A 300      18                                                       
    HETNAM     U73 N-(5-ISOPROPYL-THIAZOL-2-YL)-2-PYRIDIN-3-YL-                     
    HETNAM   2 U73  ACETAMIDE                                                       
    FORMUL   2  U73    C13 H15 N3 O S                                               
    FORMUL   3  HOH   *67(H2 O1)                                                    
    HELIX    1   1 THR A   47  LYS A   56  1                                  10    
    HELIX    2   2 LEU A   87  SER A   94  1                                   8    
    HELIX    3   3 PRO A  100  HIS A  121  1                                  22    
    HELIX    4   4 LYS A  129  GLN A  131  5                                   3    
    HELIX    5   5 ALA A  170  LEU A  175  1                                   6    
    HELIX    6   6 THR A  182  ARG A  199  1                                  18    
    HELIX    7   7 SER A  207  GLY A  220  1                                  14    
    HELIX    8   8 GLY A  229  MET A  233  5                                   5    
    HELIX    9   9 ASP A  247  VAL A  252  1                                   6    
    HELIX   10  10 ASP A  256  LEU A  267  1                                  12    
    HELIX   11  11 SER A  276  ALA A  282  1                                   7    
    HELIX   12  12 HIS A  283  GLN A  287  5                                   5    
    SHEET    1  AA 5 PHE A   4  GLU A  12  0                                        
    SHEET    2  AA 5 VAL A  17  ASN A  23 -1  O  VAL A  18   N  ILE A  10           
    SHEET    3  AA 5 VAL A  29  ILE A  35 -1  O  VAL A  30   N  ALA A  21           
    SHEET    4  AA 5 LYS A  75  GLU A  81 -1  O  LEU A  76   N  ILE A  35           
    SHEET    5  AA 5 LEU A  66  THR A  72 -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           
    CISPEP   1 PRO A  253    PRO A  254          0        -3.24                     
    SITE     1 AC1  9 ILE A  10  VAL A  18  ALA A  31  GLU A  81                    
    SITE     2 AC1  9 PHE A  82  LEU A  83  HIS A  84  LEU A 134                    
    SITE     3 AC1  9 ASP A 145                                                     
    CRYST1   53.215   71.615   71.588  90.00  90.00  90.00 P 21 21 21    4          
    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      0.018792  0.000000  0.000000        0.00000                         
    SCALE2      0.000000  0.013964  0.000000        0.00000                         
    SCALE3      0.000000  0.000000  0.013969        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 : pdb2btr.ent

    Chains and HETATMs selected: 
      ATOM        A

    The following atoms are removed from PDB data on concern that they may have 
    abnormally large fluctuations, because they interact with few atoms.
      ATOM    302  CG  ARG A  50      33.693  38.241  12.841  1.00 54.24           C  
      ATOM    303  CD  ARG A  50      35.067  38.409  13.539  1.00 57.18           C  
      ATOM    304  NE  ARG A  50      35.800  37.151  13.663  1.00 60.81           N  
      ATOM    305  CZ  ARG A  50      37.110  37.032  13.922  1.00 63.68           C  
      ATOM    306  NH1 ARG A  50      37.903  38.104  14.080  1.00 64.15           N  
      ATOM    307  NH2 ARG A  50      37.640  35.813  14.015  1.00 64.70           N  
      ATOM   1419  CG  ARG A 200      -0.480  28.698  36.109  1.00 32.23           C  
      ATOM   1420  CD  ARG A 200      -0.680  27.421  36.909  1.00 38.28           C  
      ATOM   1421  NE  ARG A 200      -1.303  27.655  38.196  1.00 44.46           N  
      ATOM   1422  CZ  ARG A 200      -1.731  26.685  39.003  1.00 47.71           C  
      ATOM   1423  NH1 ARG A 200      -1.612  25.415  38.656  1.00 48.19           N  
      ATOM   1424  NH2 ARG A 200      -2.280  26.998  40.167  1.00 51.10           N  
      ATOM   1757  CG  LYS A 242      11.248   5.325  36.752  1.00 34.69           C  
      ATOM   1758  CD  LYS A 242      11.510   4.082  35.879  1.00 38.35           C  
      ATOM   1759  CE  LYS A 242      12.382   3.044  36.556  1.00 40.47           C  
      ATOM   1760  NZ  LYS A 242      13.810   3.167  36.120  1.00 42.70           N  
      ATOM   2013  CG  LYS A 273       9.257  11.637  17.294  1.00 34.42           C  
      ATOM   2014  CD  LYS A 273       9.905  10.383  16.669  1.00 39.33           C  
      ATOM   2015  CE  LYS A 273       9.150   9.105  17.023  1.00 41.14           C  
      ATOM   2016  NZ  LYS A 273       8.998   8.203  15.875  1.00 41.00           N  
      ATOM   2052  CG  LYS A 278       9.011  24.580   6.444  1.00 29.32           C  
      ATOM   2053  CD  LYS A 278       8.593  26.054   6.232  1.00 34.06           C  
      ATOM   2054  CE  LYS A 278       7.896  26.240   4.875  1.00 36.73           C  
      ATOM   2055  NZ  LYS A 278       7.156  27.530   4.717  1.00 36.08           N  
      ATOM   2202  CG  ARG A 297      -4.193  51.202  28.210  1.00 41.59           C  
      ATOM   2203  CD  ARG A 297      -3.307  51.259  29.471  1.00 46.24           C  
      ATOM   2204  NE  ARG A 297      -3.981  51.992  30.545  1.00 49.40           N  
      ATOM   2205  CZ  ARG A 297      -4.322  51.495  31.740  1.00 52.82           C  
      ATOM   2206  NH1 ARG A 297      -4.032  50.229  32.079  1.00 53.67           N  
      ATOM   2207  NH2 ARG A 297      -4.947  52.286  32.620  1.00 53.82           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