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    HEADER    CHAPERONE                               08-MAY-09   2WI4              
    TITLE     ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE              
    TITLE    2 HSP90 CHAPERONE                                                      
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: HEAT SHOCK PROTEIN, HSP 90-ALPHA;                          
    COMPND   3 CHAIN: A;                                                            
    COMPND   4 FRAGMENT: N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 1-236;             
    COMPND   5 SYNONYM: HSP 86, RENAL CARCINOMA ANTIGEN NY-REN-38;                  
    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 ORGAN: SKIN;                                                         
    SOURCE   6 TISSUE: MELANOMA;                                                    
    SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
    SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
    SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
    SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET19;                                    
    SOURCE  11 OTHER_DETAILS: CLONED FROM IMAGE\:4026275                            
    KEYWDS    ALTERNATIVE SPLICING, PU3, HSP90, ATPASE, CHAPERONE,                  
    KEYWDS   2 CYTOPLASM, HEAT SHOCK, STRESS RESPONSE,                              
    KEYWDS   3 NUCLEOTIDE-BINDING, ATP-BINDING, PHOSPHOPROTEIN,                     
    KEYWDS   4 PHOSPHORYLATION                                                      
    EXPDTA    X-RAY DIFFRACTION                                                     
    AUTHOR    P.A.BROUGH,X.BARRIL,J.BORGOGNONI,P.CHENE,N.G.M.DAVIES,                
    AUTHOR   2 B.DAVIS,M.J.DRYSDALE,B.DYMOCK,S.A.ECCLES,                            
    AUTHOR   3 C.GARCIA-ECHEVERRIA,C.FROMONT,A.HAYES,R.E.HUBBARD,                   
    AUTHOR   4 A.M.JORDAN,M.RUGAARD-JENSEN,A.MASSEY,A.MERRET,A.PADFIELD,            
    AUTHOR   5 R.PARSONS,T.RADIMERSKI,F.I.RAYNAUD,A.ROBERTSON,                      
    AUTHOR   6 S.D.ROUGHLEY,J.SCHOEPFER,H.SIMMONITE,A.SURGENOR,M.VALENTI,           
    AUTHOR   7 S.WALLS,P.WEBB,M.WOOD,P.WORKMAN,L.M.WRIGHT                           
    REVDAT   1   28-JUL-09 2WI4    0                                                
    JRNL        AUTH   P.A.BROUGH,X.BARRIL,J.BORGOGNONI,P.CHENE,                    
    JRNL        AUTH 2 N.G.M.DAVIES,B.DAVIS,M.J.DRYSDALE,B.DYMOCK,                  
    JRNL        AUTH 3 S.A.ECCLES,C.GARCIA-ECHEVERRIA,C.FROMONT,A.HAYES,            
    JRNL        AUTH 4 R.E.HUBBARD,A.M.JORDAN,M.R.JENSEN,A.MASSEY,                  
    JRNL        AUTH 5 A.MERRETT,A.PADFIELD,R.PARSONS,T.RADIMERSKI,                 
    JRNL        AUTH 6 F.I.RAYNAUD,A.ROBERTSON,S.D.ROUGHLEY,J.SCHOEPFER,            
    JRNL        AUTH 7 H.SIMMONITE,S.Y.SHARP,A.SURGENOR,M.VALENTI,S.WALLS,          
    JRNL        AUTH 8 P.WEBB,M.WOOD,P.WORKMAN,L.M.WRIGHT                           
    JRNL        TITL   COMBINING HIT IDENTIFICATION STRATEGIES: FRAGMENT-           
    JRNL        TITL 2 BASED AND IN SILICO APPROACHES TO ORALLY ACTIVE 2-           
    JRNL        TITL 3 AMINOTHIENO[2,3-D]PYRIMIDINE INHIBITORS OF THE               
    JRNL        TITL 4 HSP90 MOLECULAR CHAPERONE.                                   
    JRNL        REF    J.MED.CHEM.                                2009              
    JRNL        REFN                   ESSN 1520-4804                               
    JRNL        PMID   19610616                                                     
    JRNL        DOI    10.1021/JM900357Y                                            
    REMARK   2                                                                      
    REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : REFMAC 5.5.0066                                      
    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) : 2.40                           
    REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.42                          
    REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
    REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.10                          
    REMARK   3   NUMBER OF REFLECTIONS             : 10819                          
    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) : 0.23438                         
    REMARK   3   R VALUE            (WORKING SET) : 0.23152                         
    REMARK   3   FREE R VALUE                     : 0.28514                         
    REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  5.0                            
    REMARK   3   FREE R VALUE TEST SET COUNT      : 574                             
    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) : 2.400                        
    REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.457                        
    REMARK   3   REFLECTION IN BIN     (WORKING SET) : 750                          
    REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 90.07                        
    REMARK   3   BIN R VALUE           (WORKING SET) : 0.396                        
    REMARK   3   BIN FREE R VALUE SET COUNT          : 39                           
    REMARK   3   BIN FREE R VALUE                    : 0.561                        
    REMARK   3                                                                      
    REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
    REMARK   3   PROTEIN ATOMS            : 1636                                    
    REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
    REMARK   3   HETEROGEN ATOMS          : 23                                      
    REMARK   3   SOLVENT ATOMS            : 140                                     
    REMARK   3                                                                      
    REMARK   3  B VALUES.                                                           
    REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
    REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.080                         
    REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
    REMARK   3    B11 (A**2) : 1.72                                                 
    REMARK   3    B22 (A**2) : 0.70                                                 
    REMARK   3    B33 (A**2) : -2.42                                                
    REMARK   3    B12 (A**2) : 0.00                                                 
    REMARK   3    B13 (A**2) : 0.00                                                 
    REMARK   3    B23 (A**2) : 0.00                                                 
    REMARK   3                                                                      
    REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
    REMARK   3   ESU BASED ON R VALUE                            (A): 0.407         
    REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.290         
    REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.215         
    REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.535         
    REMARK   3                                                                      
    REMARK   3  CORRELATION COEFFICIENTS.                                           
    REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.942                         
    REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.911                         
    REMARK   3                                                                      
    REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
    REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1687 ; 0.018 ; 0.022       
    REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
    REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2276 ; 1.927 ; 1.979       
    REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
    REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   207 ; 7.130 ; 5.000       
    REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    75 ;34.938 ;25.200       
    REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   308 ;18.835 ;15.000       
    REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;19.104 ;15.000       
    REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   258 ; 0.118 ; 0.200       
    REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1256 ; 0.008 ; 0.020       
    REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
    REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
    REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
    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):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
    REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
    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):  1029 ; 0.837 ; 1.500       
    REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
    REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1663 ; 1.561 ; 2.000       
    REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   658 ; 2.653 ; 3.000       
    REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   613 ; 4.333 ; 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 : 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 2WI4 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON  08-MAY-09.                 
    REMARK 100 THE PDBE ID CODE IS EBI-39758.                                       
    REMARK 200                                                                      
    REMARK 200 EXPERIMENTAL DETAILS                                                 
    REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
    REMARK 200  DATE OF DATA COLLECTION        : 01-NOV-02                          
    REMARK 200  TEMPERATURE           (KELVIN) : 100                                
    REMARK 200  PH                             : 6.5                                
    REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
    REMARK 200                                                                      
    REMARK 200  SYNCHROTRON              (Y/N) : N                                  
    REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
    REMARK 200  BEAMLINE                       : NULL                               
    REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU-H3R                      
    REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
    REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
    REMARK 200  MONOCHROMATOR                  : NULL                               
    REMARK 200  OPTICS                         : OSMIC BLUE MIRRORS                 
    REMARK 200                                                                      
    REMARK 200  DETECTOR TYPE                  : IMAGE PLATE (RAXIS IV)             
    REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
    REMARK 200  INTENSITY-INTEGRATION SOFTWARE : D*TREK                             
    REMARK 200  DATA SCALING SOFTWARE          : D*TREK                             
    REMARK 200                                                                      
    REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12244                              
    REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.40                               
    REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
    REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.0                                
    REMARK 200                                                                      
    REMARK 200 OVERALL.                                                             
    REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.2                               
    REMARK 200  DATA REDUNDANCY                : 2                                  
    REMARK 200  R MERGE                    (I) : 0.06                               
    REMARK 200  R SYM                      (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.30                               
    REMARK 200                                                                      
    REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
    REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.10                     
    REMARK 200  COMPLETENESS FOR SHELL     (%) : 92.6                               
    REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
    REMARK 200  R MERGE FOR SHELL          (I) : 0.34                               
    REMARK 200  R SYM FOR SHELL            (I) : NULL                               
    REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.70                               
    REMARK 200                                                                      
    REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
    REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
    REMARK 200 SOFTWARE USED: AMORE                                                 
    REMARK 200 STARTING MODEL: PDB ENTRY 1UY6                                       
    REMARK 200                                                                      
    REMARK 200 REMARK: NONE                                                         
    REMARK 280                                                                      
    REMARK 280 CRYSTAL                                                              
    REMARK 280 SOLVENT CONTENT, VS   (%): 62.1                                      
    REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.7                      
    REMARK 280                                                                      
    REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
    REMARK 290                                                                      
    REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
    REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
    REMARK 290                                                                      
    REMARK 290      SYMOP   SYMMETRY                                                
    REMARK 290     NNNMMM   OPERATOR                                                
    REMARK 290       1555   X,Y,Z                                                   
    REMARK 290       2555   -X,-Y,Z                                                 
    REMARK 290       3555   -X,Y,-Z                                                 
    REMARK 290       4555   X,-Y,-Z                                                 
    REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
    REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
    REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
    REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
    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        0.00000            
    REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
    REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
    REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
    REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
    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  1.000000  0.000000  0.000000       33.73600            
    REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.03150            
    REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.58350            
    REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.73600            
    REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.03150            
    REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.58350            
    REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.73600            
    REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.03150            
    REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.58350            
    REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.73600            
    REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.03150            
    REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.58350            
    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     MET A     1                                                      
    REMARK 465     PRO A     2                                                      
    REMARK 465     GLU A     3                                                      
    REMARK 465     GLU A     4                                                      
    REMARK 465     THR A     5                                                      
    REMARK 465     GLN A     6                                                      
    REMARK 465     THR A     7                                                      
    REMARK 465     GLN A     8                                                      
    REMARK 465     ASP A     9                                                      
    REMARK 465     GLN A    10                                                      
    REMARK 465     PRO A    11                                                      
    REMARK 465     MET A    12                                                      
    REMARK 465     GLU A    13                                                      
    REMARK 465     GLU A    14                                                      
    REMARK 465     GLU A    15                                                      
    REMARK 465     GLU A   225                                                      
    REMARK 465     ARG A   226                                                      
    REMARK 465     ASP A   227                                                      
    REMARK 465     LYS A   228                                                      
    REMARK 465     GLU A   229                                                      
    REMARK 465     VAL A   230                                                      
    REMARK 465     SER A   231                                                      
    REMARK 465     ASP A   232                                                      
    REMARK 465     ASP A   233                                                      
    REMARK 465     GLU A   234                                                      
    REMARK 465     ALA A   235                                                      
    REMARK 465     GLU A   236                                                      
    REMARK 470                                                                      
    REMARK 470 MISSING ATOM                                                         
    REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
    REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
    REMARK 470 I=INSERTION CODE):                                                   
    REMARK 470   M RES CSSEQI  ATOMS                                                
    REMARK 470     LYS A 224    CA   C    O    CB   CG   CD   CE   NZ               
    REMARK 500                                                                      
    REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
    REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
    REMARK 500                                                                      
    REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
    REMARK 500                                                                      
    REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
    REMARK 500   ND2  ASN A    35  -  O    HOH A  2016              2.10            
    REMARK 500   O    LEU A    76  -  O    HOH A  2050              1.95            
    REMARK 500   CD2  LEU A   107  -  C15  ZZ4 A  1224              2.20            
    REMARK 500   OG   SER A   113  -  O    HOH A  2070              2.03            
    REMARK 500   OG1  THR A   195  -  O    HOH A  2117              2.14            
    REMARK 500   O    ARG A   201  -  O    HOH A  2124              2.17            
    REMARK 500   OXT  GLU A   223  -  O    HOH A  2139              1.77            
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 500                                                                      
    REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
    REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
    REMARK 500                                                                      
    REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
    REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
    REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
    REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
    REMARK 500                                                                      
    REMARK 500 STANDARD TABLE:                                                      
    REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
    REMARK 500                                                                      
    REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
    REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
    REMARK 500                                                                      
    REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
    REMARK 500    ALA A 124   N   -  CA  -  C   ANGL. DEV. = -17.9 DEGREES          
    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 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    TYR A  38      106.05   -160.29                                   
    REMARK 500    ASP A  66       86.80   -176.36                                   
    REMARK 500    ILE A 104      -71.18    -79.58                                   
    REMARK 500    ALA A 111        7.60    -68.87                                   
    REMARK 500    LEU A 122       -4.69    -53.45                                   
    REMARK 500    ALA A 124       -3.18    162.06                                   
    REMARK 500    ALA A 166     -155.10     58.40                                   
    REMARK 500    ARG A 182      122.42    169.20                                   
    REMARK 500    SER A 211       33.19   -152.72                                   
    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 ZZ4 A1224                 
    REMARK 900                                                                      
    REMARK 900 RELATED ENTRIES                                                      
    REMARK 900 RELATED ID: 2CDD   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 WITH 4-(4-(2,3-DIHYDRO-                                 
    REMARK 900  BENZOL(1,4)DIOXIN-6-YL)-5-METHYL-1H-                                
    REMARK 900  PYRAZOL-3-YL)-6-ETHYL-BENZENE-1,3-DIOL                              
    REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN                      
    REMARK 900  " CONFORMATION                                                      
    REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]                                 
    REMARK 900  DIOXOL-,5-YLMETHYL-9-BUTYL-9H-PURIN-6-                              
    REMARK 900  YLAMINE                                                             
    REMARK 900 RELATED ID: 1BYQ   RELATED DB: PDB                                   
    REMARK 900  HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG                             
    REMARK 900 RELATED ID: 1OSF   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY-                          
    REMARK 900  17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN                         
    REMARK 900 RELATED ID: 2BSM   RELATED DB: PDB                                   
    REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF                          
    REMARK 900  THE MOLECULAR CHAPERONE HSP90 DISCOVERED                            
    REMARK 900  THROUGH STRUCTURE-BASED DESIGN                                      
    REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-                                
    REMARK 900  TRIMETHOXY-BENZYL)-9H-PURIN-6YLAMINE                                
    REMARK 900 RELATED ID: 2BUG   RELATED DB: PDB                                   
    REMARK 900  SOLUTION STRUCTURE OF THE TPR DOMAIN FROM                           
    REMARK 900  PROTEIN PHOSPHATASE 5 IN COMPLEX WITH HSP90                         
    REMARK 900   DERIVED PEPTIDE                                                    
    REMARK 900 RELATED ID: 2UWD   RELATED DB: PDB                                   
    REMARK 900  INHIBITION OF THE HSP90 MOLECULAR CHAPERONE                         
    REMARK 900  IN VITRO AND IN VIVO BY NOVEL, SYNTHETIC                            
    REMARK 900  , POTENT RESORCINYLIC PYRAZOLE, ISOXAZOLE AMIDE                     
    REMARK 900   ANALOGS                                                            
    REMARK 900 RELATED ID: 2BT0   RELATED DB: PDB                                   
    REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF                          
    REMARK 900  THE MOLECULAR CHAPERONE HSP90 DISCOVERED                            
    REMARK 900  THROUGH STRUCTURE-BASED DESIGN                                      
    REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "                          
    REMARK 900  CLOSED" CONFORMATION                                                
    REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-                            
    REMARK 900  BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE                                 
    REMARK 900 RELATED ID: 2BZ5   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE-BASED DISCOVERY OF A NEW CLASS                            
    REMARK 900  OF HSP90 INHIBITORS                                                 
    REMARK 900 RELATED ID: 2CCU   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-                               
    REMARK 900  METHANESULPHONYL-BENZYL)-PIERAZIN-1-YL)-1H-                         
    REMARK 900  PYRAZOL-3-YL)-BENZENE-1,3-DIOL                                      
    REMARK 900 RELATED ID: 2CCS   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-                           
    REMARK 900  1-YL-1H-PYRAZOL-3-YL)-BENZENE-1,2-DIOL                              
    REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-                            
    REMARK 900  BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-                                 
    REMARK 900  YLAMINE                                                             
    REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA                               
    REMARK 900  COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES                              
    REMARK 900 RELATED ID: 1UYF   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,                             
    REMARK 900  5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-                             
    REMARK 900  YLNYL-9H-PURIN-6-YLAMINE                                            
    REMARK 900 RELATED ID: 1UYD   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2-                                
    REMARK 900  CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-                           
    REMARK 900  6-YLAMINE                                                           
    REMARK 900 RELATED ID: 2BYI   RELATED DB: PDB                                   
    REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-                          
    REMARK 900  4-CARBOXAMIDES AS INHIBITORS OF THE HSP90                           
    REMARK 900  MOLECULAR CHAPERONE                                                 
    REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,                              
    REMARK 900  5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE                             
    REMARK 900 RELATED ID: 2VCI   RELATED DB: PDB                                   
    REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE                                
    REMARK 900  INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR                        
    REMARK 900  THE TREATMENT OF CANCER                                             
    REMARK 900 RELATED ID: 2VCJ   RELATED DB: PDB                                   
    REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE                                
    REMARK 900  INHIBITORS: POTENTIAL THERAPEUTIC AGENTS FOR                        
    REMARK 900  THE TREATMENT OF CANCER                                             
    REMARK 900 RELATED ID: 1YC4   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA                               
    REMARK 900  COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES                              
    REMARK 900 RELATED ID: 2C2L   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURE OF THE CHIP U-BOX E3                              
    REMARK 900  UBIQUITIN LIGASE                                                    
    REMARK 900 RELATED ID: 1UYK   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]                                 
    REMARK 900  DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-                             
    REMARK 900  PURIN-6-YLAMINE                                                     
    REMARK 900 RELATED ID: 1UYH   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-                              
    REMARK 900  DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-                              
    REMARK 900  YLAMINE                                                             
    REMARK 900 RELATED ID: 2CCT   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90 WITH 5-(5-CHLORO-2,4-                                   
    REMARK 900  DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL-2H-                              
    REMARK 900  PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE                               
    REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,                             
    REMARK 900  5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-                             
    REMARK 900  PURIN-6-YLAMINE                                                     
    REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
    REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-                         
    REMARK 900  BASED INHIBITOR BINDING TO HSP90 ISOFORMS                           
    REMARK 900 RELATED ID: 1YC1   RELATED DB: PDB                                   
    REMARK 900  CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA                              
    REMARK 900  COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES                              
    REMARK 900 RELATED ID: 1UY7   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4-                                
    REMARK 900  METHOXY-BENZYL)-9H-PURIN-6-YLAMINE                                  
    REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
    REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-                              
    REMARK 900  DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE                                
    REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
    REMARK 900  GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-                       
    REMARK 900  BINDING DOMAIN                                                      
    REMARK 900 RELATED ID: 2JJC   RELATED DB: PDB                                   
    REMARK 900  HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL                          
    REMARK 900  MOLECULE FRAGMENT                                                   
    REMARK 900 RELATED ID: 2BYH   RELATED DB: PDB                                   
    REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-                          
    REMARK 900  4-CARBOXAMIDES AS INHIBITORS OF THE HSP90                           
    REMARK 900  MOLECULAR CHAPERONE                                                 
    REMARK 900 RELATED ID: 2WI2   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    REMARK 900 RELATED ID: 2WI7   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    REMARK 900 RELATED ID: 2WI3   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    REMARK 900 RELATED ID: 2WI1   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    REMARK 900 RELATED ID: 2WI5   RELATED DB: PDB                                   
    REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
    REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
    DBREF  2WI4 A    1   236  UNP    P07900   HS90A_HUMAN      1    236             
    SEQRES   1 A  236  MET PRO GLU GLU THR GLN THR GLN ASP GLN PRO MET GLU          
    SEQRES   2 A  236  GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE          
    SEQRES   3 A  236  ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER          
    SEQRES   4 A  236  ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER          
    SEQRES   5 A  236  SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR          
    SEQRES   6 A  236  ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE          
    SEQRES   7 A  236  ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE          
    SEQRES   8 A  236  VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE          
    SEQRES   9 A  236  ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA          
    SEQRES  10 A  236  PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET          
    SEQRES  11 A  236  ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU          
    SEQRES  12 A  236  VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP          
    SEQRES  13 A  236  ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER          
    SEQRES  14 A  236  PHE THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG          
    SEQRES  15 A  236  GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR          
    SEQRES  16 A  236  GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS          
    SEQRES  17 A  236  LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE          
    SEQRES  18 A  236  VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP ASP GLU          
    SEQRES  19 A  236  ALA GLU                                                      
    HET    ZZ4  A1224      23                                                       
    HETNAM     ZZ4 4-(2,4-DICHLOROPHENYL)-5-PHENYLDIAZENYL-                         
    HETNAM   2 ZZ4  PYRIMIDIN-2-AMINE                                               
    HETSYN     ZZ4 4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-                    
    HETSYN   2 ZZ4  2YLAMINE                                                        
    FORMUL   2  ZZ4    C16 H11 N5 CL2                                               
    FORMUL   3  HOH   *140(H2 O1)                                                   
    HELIX    1   1 GLN A   23  THR A   36  1                                  14    
    HELIX    2   2 ASN A   40  GLU A   42  5                                   3    
    HELIX    3   3 ILE A   43  THR A   65  1                                  23    
    HELIX    4   4 ASP A   66  ASP A   71  5                                   6    
    HELIX    5   5 THR A   99  ASN A  105  1                                   7    
    HELIX    6   6 ASN A  105  LEU A  122  1                                  18    
    HELIX    7   7 ASP A  127  GLY A  135  5                                   9    
    HELIX    8   8 VAL A  136  LEU A  143  5                                   8    
    HELIX    9   9 GLU A  192  LEU A  198  5                                   7    
    HELIX   10  10 GLU A  199  SER A  211  1                                  13    
    SHEET    1  AA 8 GLU A  18  ALA A  21  0                                        
    SHEET    2  AA 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
    SHEET    3  AA 8 GLN A 159  SER A 164 -1  O  ALA A 161   N  ARG A 173           
    SHEET    4  AA 8 ALA A 145  LYS A 153 -1  O  VAL A 148   N  SER A 164           
    SHEET    5  AA 8 GLY A 183  LEU A 190 -1  O  GLY A 183   N  LYS A 153           
    SHEET    6  AA 8 THR A  88  ASP A  93 -1  O  LEU A  89   N  LEU A 188           
    SHEET    7  AA 8 ILE A  78  ASN A  83 -1  O  ASN A  79   N  VAL A  92           
    SHEET    8  AA 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
    SITE     1 AC1 13 ASN A  51  SER A  52  ALA A  55  TYR A  61                    
    SITE     2 AC1 13 ASP A  93  MET A  98  ASP A 102  LEU A 107                    
    SITE     3 AC1 13 PHE A 138  THR A 184  HOH A2031  HOH A2114                    
    SITE     4 AC1 13 HOH A2140                                                     
    CRYST1   67.472   90.063   99.167  90.00  90.00  90.00 I 2 2 2       8          
    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      0.014821  0.000000  0.000000        0.00000                         
    SCALE2      0.000000  0.011103  0.000000        0.00000                         
    SCALE3      0.000000  0.000000  0.010084        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 : pdb2wi4.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    470  CG  LYS A  74     -18.264   7.772  33.907  1.00 57.77           C  
      ATOM    471  CD  LYS A  74     -19.612   6.993  33.909  1.00 63.34           C  
      ATOM    472  CE  LYS A  74     -20.184   6.795  35.328  1.00 64.35           C  
      ATOM    473  NZ  LYS A  74     -19.134   7.035  36.385  1.00 65.75           N  
      ATOM   1443  CG  ARG A 201     -12.687  21.510   3.277  1.00 51.23           C  
      ATOM   1444  CD  ARG A 201     -13.054  22.132   1.948  1.00 57.80           C  
      ATOM   1445  NE  ARG A 201     -11.869  22.735   1.319  1.00 60.34           N  
      ATOM   1446  CZ  ARG A 201     -11.938  23.624   0.334  1.00 62.41           C  
      ATOM   1447  NH1 ARG A 201     -13.131  24.013  -0.090  1.00 60.91           N  
      ATOM   1448  NH2 ARG A 201     -10.830  24.126  -0.218  1.00 63.71           N  
      ATOM   1506  CG  LYS A 208     -12.995   9.447   5.039  1.00 52.76           C  
      ATOM   1507  CD  LYS A 208     -14.001  10.202   4.109  1.00 57.94           C  
      ATOM   1508  CE  LYS A 208     -15.009   9.215   3.421  1.00 59.31           C  
      ATOM   1509  NZ  LYS A 208     -15.981   9.859   2.468  1.00 57.46           N  
      ATOM   1636  N   LYS A 224     -17.001  29.078  14.822  1.00 49.35           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