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Database: PDB
Entry: 2WI7
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Original site: 2WI7 
HEADER    CHAPERONE                               08-MAY-09   2WI7              
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    PU3, HSP90, ATPASE, CHAPERONE, HEAT SHOCK, STRESS RESPONSE,           
KEYWDS   2 NUCLEOTIDE-BINDING, ATP-BINDING, PHOSPHOPROTEIN, PHOSPHORYLATION     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.A.BROUGH,X.BARRIL,J.BORGOGNONI,P.CHENE,N.G.M.DAVIES,B.DAVIS,        
AUTHOR   2 M.J.DRYSDALE,B.DYMOCK,S.A.ECCLES,C.GARCIA-ECHEVERRIA,C.FROMONT,      
AUTHOR   3 A.HAYES,R.E.HUBBARD,A.M.JORDAN,M.RUGAARD-JENSEN,A.MASSEY,A.MERRET,   
AUTHOR   4 A.PADFIELD,R.PARSONS,T.RADIMERSKI,F.I.RAYNAUD,A.ROBERTSON,           
AUTHOR   5 S.D.ROUGHLEY,J.SCHOEPFER,H.SIMMONITE,A.SURGENOR,M.VALENTI,S.WALLS,   
AUTHOR   6 P.WEBB,M.WOOD,P.WORKMAN,L.M.WRIGHT                                   
REVDAT   2   10-AUG-11 2WI7    1       KEYWDS AUTHOR JRNL   REMARK              
REVDAT   2 2                           FORMUL ATOM   MASTER VERSN               
REVDAT   1   28-JUL-09 2WI7    0                                                
JRNL        AUTH   P.A.BROUGH,X.BARRIL,J.BORGOGNONI,P.CHENE,N.G.M.DAVIES,       
JRNL        AUTH 2 B.DAVIS,M.J.DRYSDALE,B.DYMOCK,S.A.ECCLES,                    
JRNL        AUTH 3 C.GARCIA-ECHEVERRIA,C.FROMONT,A.HAYES,R.E.HUBBARD,           
JRNL        AUTH 4 A.M.JORDAN,M.R.JENSEN,A.MASSEY,A.MERRETT,A.PADFIELD,         
JRNL        AUTH 5 R.PARSONS,T.RADIMERSKI,F.I.RAYNAUD,A.ROBERTSON,S.D.ROUGHLEY, 
JRNL        AUTH 6 J.SCHOEPFER,H.SIMMONITE,S.Y.SHARP,A.SURGENOR,M.VALENTI,      
JRNL        AUTH 7 S.WALLS,P.WEBB,M.WOOD,P.WORKMAN,L.M.WRIGHT                   
JRNL        TITL   COMBINING HIT IDENTIFICATION STRATEGIES: FRAGMENT- BASED     
JRNL        TITL 2 AND IN SILICO APPROACHES TO ORALLY ACTIVE 2-                 
JRNL        TITL 3 AMINOTHIENO[2,3-D]PYRIMIDINE INHIBITORS OF THE HSP90         
JRNL        TITL 4 MOLECULAR CHAPERONE.                                         
JRNL        REF    J.MED.CHEM.                   V.  52  4794 2009              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   19610616                                                     
JRNL        DOI    10.1021/JM900357Y                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 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) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 66.85                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.74                          
REMARK   3   NUMBER OF REFLECTIONS             : 10056                          
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) : 0.22301                         
REMARK   3   R VALUE            (WORKING SET) : 0.21986                         
REMARK   3   FREE R VALUE                     : 0.28122                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 534                             
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) : 2.500                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.565                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 738                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.46                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.322                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 30                           
REMARK   3   BIN FREE R VALUE                    : 0.405                        
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          : 31                                      
REMARK   3   SOLVENT ATOMS            : 77                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 48.342                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.88                                                 
REMARK   3    B22 (A**2) : 0.46                                                 
REMARK   3    B33 (A**2) : -1.34                                                
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): 0.423         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.299         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.238         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.770        
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.943                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.916                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1696 ; 0.017 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2290 ; 1.909 ; 1.986       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   207 ; 7.385 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    75 ;37.244 ;25.200       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   308 ;18.564 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;20.069 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   258 ; 0.122 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1257 ; 0.006 ; 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 ; 0.873 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1663 ; 1.666 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   667 ; 2.504 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   627 ; 4.236 ; 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 2WI7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 08-MAY-09.                  
REMARK 100 THE PDBE ID CODE IS EBI-39761.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 03-JUN-05                          
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   : 10590                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.50                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY                : 2                                  
REMARK 200  R MERGE                    (I) : 0.10                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.80                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.20                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2                                  
REMARK 200  R MERGE FOR SHELL          (I) : 0.51                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.70                               
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   (%): 60.1                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.8                      
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       33.39750            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.20800            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.64500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.39750            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.20800            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.64500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.39750            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.20800            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.64500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.39750            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.20800            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.64500            
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 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: PISA                                                  
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   N    TYR A    38     O    HOH A  2012              2.02            
REMARK 500   O    PRO A    67     O    HOH A  2021              2.10            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLU A  42      -16.12    -48.98                                   
REMARK 500    ASP A 102      -78.73    -60.19                                   
REMARK 500    LEU A 103      -52.58    -21.92                                   
REMARK 500    ASN A 105      -59.18   -125.04                                   
REMARK 500    ALA A 124      100.82     41.30                                   
REMARK 500    TYR A 139       -9.03    -55.34                                   
REMARK 500    ALA A 166     -153.49     60.44                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 ASN A  155     ASP A  156                  -31.51                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 2KL A1224                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
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: 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: 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: 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: 2BZ5   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-BASED DISCOVERY OF A NEW CLASS                            
REMARK 900  OF HSP90 INHIBITORS                                                 
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: 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: 1YC3   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA                               
REMARK 900  COMPLEXED WITHDIHYDROXYPHENYLPYRAZOLES                              
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: 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: 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: 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: 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: 1UYL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-                         
REMARK 900  BASED INHIBITOR BINDING TO HSP90 ISOFORMS                           
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: 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: 2WI1   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 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: 2WI3   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
REMARK 900 RELATED ID: 2WI4   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                                   
REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
DBREF  2WI7 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    2KL  A1224      31                                                       
HETNAM     2KL 2-AMINO-4-[2,4-DICHLORO-5-(2-PYRROLIDIN-1-                       
HETNAM   2 2KL  YLETHOXY)PHENYL]-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-                
HETNAM   3 2KL  6-CARBOXAMIDE                                                   
FORMUL   2  2KL    C21 H23 N5 O2 CL2 S                                          
FORMUL   3  HOH   *77(H2 O)                                                     
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  SER A   63  1                                  22    
HELIX    3   3 ASP A   66  ASP A   71  5                                   6    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 ASN A  105  GLN A  123  1                                  19    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 GLY A  137  LEU A  143  5                                   7    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 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 15 ASN A  51  ALA A  55  TYR A  61  ASP A  93                    
SITE     2 AC1 15 ILE A  96  GLY A  97  MET A  98  ASP A 102                    
SITE     3 AC1 15 LEU A 107  GLY A 135  PHE A 138  THR A 184                    
SITE     4 AC1 15 HOH A2060  HOH A2076  HOH A2077                               
CRYST1   66.795   90.416   99.290  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      0.014971  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011060  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010072        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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