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Entry: 2XDK
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HEADER    CHAPERONE                               04-MAY-10   2XDK              
TITLE     STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 9-236;                                            
COMPND   5 SYNONYM: HSP90, HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA    
COMPND   6  ANTIGEN NY-REN-38;                                                  
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    CHAPERONE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.W.MURRAY,M.G.CARR,O.CALLAGHAN,G.CHESSARI,M.CONGREVE,S.COWAN,        
AUTHOR   2 J.E.COYLE,R.DOWNHAM,E.FIGUEROA,M.FREDERICKSON,B.GRAHAM,R.MCMENAMIN,  
AUTHOR   3 M.A.OBRIEN,S.PATEL,T.R.PHILLIPS,G.WILLIAMS,A.J.WOODHEAD,             
AUTHOR   4 A.J.A.WOOLFORD                                                       
REVDAT   1   01-SEP-10 2XDK    0                                                
JRNL        AUTH   C.W.MURRAY,M.G.CARR,O.CALLAGHAN,G.CHESSARI,M.CONGREVE,       
JRNL        AUTH 2 S.COWAN,J.E.COYLE,R.DOWNHAM,E.FIGUEROA,M.FREDERICKSON,       
JRNL        AUTH 3 B.GRAHAM,R.MCMENAMIN,M.A.O'BRIEN,S.PATEL,T.R.PHILLIPS,       
JRNL        AUTH 4 G.WILLIAMS,A.J.WOODHEAD,A.J.A.WOOLFORD                       
JRNL        TITL   FRAGMENT-BASED DRUG DISCOVERY APPLIED TO HSP90. DISCOVERY    
JRNL        TITL 2 OF TWO LEAD SERIES WITH HIGH LIGAND EFFICIENCY.              
JRNL        REF    J.MED.CHEM.                   V.  53  5942 2010              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   20718493                                                     
JRNL        DOI    10.1021/JM100059D                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.97 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT 2.5.1                                     
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SMART,VONRHEIN,WOMACK,              
REMARK   3               : MATTHEWS,TEN EYCK,TRONRUD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.97                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.78                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.65                          
REMARK   3   NUMBER OF REFLECTIONS             : 15454                          
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) : 0.1747                         
REMARK   3   R VALUE             (WORKING SET) : 0.1711                         
REMARK   3   FREE R VALUE                      : 0.2404                         
REMARK   3   FREE R VALUE TEST SET SIZE    (%) : 5.14                           
REMARK   3   FREE R VALUE TEST SET COUNT       : 794                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 9                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.97                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.09                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 94.65                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 1846                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1839                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 1754                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1785                   
REMARK   3   BIN FREE R VALUE                        : 0.2980                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.98                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 92                       
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS       : 1700                                         
REMARK   3   NUCLEIC ACID ATOMS  : 0                                            
REMARK   3   HETEROGEN ATOMS     : 266                                          
REMARK   3   SOLVENT ATOMS       : 253                                          
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.244                         
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 20.87                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.15454018                                          
REMARK   3    B22 (A**2) : 2.09465722                                           
REMARK   3    B33 (A**2) : -1.94011704                                          
REMARK   3    B12 (A**2) : 0.00000000                                           
REMARK   3    B13 (A**2) : 1.86682502                                           
REMARK   3    B23 (A**2) : 0.00000000                                           
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : NULL                          
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL                          
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES      RMS   WEIGHT   COUNT          
REMARK   3   BOND LENGTHS                 (A) :  0.011 ;  2.00 ;  1742          
REMARK   3   BOND ANGLES            (DEGREES) :  1.377 ;  2.00 ;  2344          
REMARK   3   TORSION ANGLES         (DEGREES) : 15.432 ;  2.00 ;   357          
REMARK   3   IMPROPER ANGLES        (DEGREES) :   NULL ;  NULL ;  NULL          
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) :   NULL ;  NULL ;  NULL          
REMARK   3   TRIGONAL CARBON PLANES       (A) :  0.011 ;  2.00 ;    50          
REMARK   3   GENERAL PLANES               (A) :  0.019 ;  5.00 ;   247          
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) :  1.785 ; 20.00 ;  1742          
REMARK   3   NON-BONDED CONTACTS          (A) :  0.051 ;  5.00 ;    20          
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS  (COUNT) : NULL                            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2XDK COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 04-MAY-10.                  
REMARK 100 THE PDBE ID CODE IS EBI-43696.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 15655                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.97                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 32.80                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 2.1                                
REMARK 200  R MERGE                    (I) : 0.07                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 4.40                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.57                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       22.10550            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 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 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   -12                                                      
REMARK 465     GLY A   -11                                                      
REMARK 465     SER A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     HIS A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     SER A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     GLY A     0                                                      
REMARK 465     LEU A     1                                                      
REMARK 465     VAL A     2                                                      
REMARK 465     PRO A     3                                                      
REMARK 465     ARG A     4                                                      
REMARK 465     GLY A     5                                                      
REMARK 465     SER A     6                                                      
REMARK 465     HIS A     7                                                      
REMARK 465     MET A     8                                                      
REMARK 465     ASP A     9                                                      
REMARK 465     GLN A    10                                                      
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 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    ASN A  40       58.50     35.28                                   
REMARK 500    ALA A 166     -137.11     68.81                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ASN A  40        21.8      L          L   OUTSIDE RANGE           
REMARK 500    ASP A 156        23.2      L          L   OUTSIDE RANGE           
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 XDK A1226                 
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: 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: 1OSF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY-                          
REMARK 900  17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN                         
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: 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: 2WI4   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
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: 2WI7   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
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: 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: 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: 2WI2   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 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: 2WI1   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
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: 2FWZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO                             
REMARK 900  THE POTENT WATERSOLUBLE INHIBITOR PU-H71                            
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: 2FWY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO                             
REMARK 900  THE POTENT WATERSOLUBLE INHIBITOR PU-H64                            
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: 2WI6   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
REMARK 900 RELATED ID: 2XAB   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH AN INHIBITOR BOUND                          
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: 2WI5   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE                              
REMARK 900  INHIBITORS OF THE HSP90 CHAPERONE                                   
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE                              
REMARK 900  INHIBITOR BOUND                                                     
DBREF  2XDK A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 2XDK MET A  -12  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK GLY A  -11  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK SER A  -10  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK SER A   -9  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -8  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -7  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -6  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -5  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -4  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A   -3  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK SER A   -2  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK SER A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK GLY A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK LEU A    1  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK VAL A    2  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK PRO A    3  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK ARG A    4  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK GLY A    5  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK SER A    6  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK HIS A    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 2XDK MET A    8  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  249  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  249  LEU VAL PRO ARG GLY SER HIS MET ASP GLN PRO MET GLU          
SEQRES   3 A  249  GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE          
SEQRES   4 A  249  ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER          
SEQRES   5 A  249  ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER          
SEQRES   6 A  249  SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR          
SEQRES   7 A  249  ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE          
SEQRES   8 A  249  ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE          
SEQRES   9 A  249  VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE          
SEQRES  10 A  249  ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA          
SEQRES  11 A  249  PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET          
SEQRES  12 A  249  ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU          
SEQRES  13 A  249  VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP          
SEQRES  14 A  249  ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER          
SEQRES  15 A  249  PHE THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG          
SEQRES  16 A  249  GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR          
SEQRES  17 A  249  GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS          
SEQRES  18 A  249  LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE          
SEQRES  19 A  249  VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP ASP GLU          
SEQRES  20 A  249  ALA GLU                                                      
HET    XDK  A1226      13                                                       
HETNAM     XDK 2-AMINO-4-PYRIDYL-PYRIMIDINE                                     
FORMUL   2  XDK    C9 H8 N4                                                     
FORMUL   3  HOH   *253(H2 O)                                                    
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  ASP A   66  1                                  24    
HELIX    4   4 PRO A   67  ASP A   71  5                                   5    
HELIX    5   5 THR A   99  LEU A  107  1                                   9    
HELIX    6   6 GLY A  114  ALA A  124  1                                  11    
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 TYR A 160  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  8 ASN A  51  ALA A  55  ASP A  93  MET A  98                    
SITE     2 AC1  8 LEU A 107  THR A 184  HOH A2139  HOH A2253                    
CRYST1   53.591   44.211   54.298  90.00 115.89  90.00 P 1 21 1      2          
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      0.018660  0.000000  0.009057        0.00000                         
SCALE2      0.000000  0.022619  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.020472        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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