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Database: PDB
Entry: 4AWO
LinkDB: 4AWO
Original site: 4AWO 
HEADER    CHAPERONE                               05-JUN-12   4AWO              
TITLE     COMPLEX OF HSP90 ATPASE DOMAIN WITH TROPANE DERIVED INHIBITORS        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: ATPASE DOMAIN, RESIDUES 9-236;                             
COMPND   5 SYNONYM: HSP90, HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA    
COMPND   6  ANTIGEN NY-REN-38;                                                  
COMPND   7 EC: 3.6.4.10;                                                        
COMPND   8 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: 562                                         
KEYWDS    CHAPERONE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.C.LOUGHEED,T.J.STOUT                                                
REVDAT   1   29-AUG-12 4AWO    0                                                
JRNL        AUTH   J.BUSSENIUS,C.M.BLAZEY,N.AAY,N.K.ANAND,A.ARCALAS,T.BAIK,     
JRNL        AUTH 2 O.J.BOWLES,C.A.BUHR,S.COSTANZO,J.K.CURTIS,S.C.DEFINA,        
JRNL        AUTH 3 L.DUBENKO,T.S.HEUER,P.HUANG,C.JAEGER,A.JOSHI,A.R.KENNEDY,    
JRNL        AUTH 4 A.I.KIM,K.LARA,J.LEE,J.LI,J.C.LOUGHEED,S.MA,S.MALEK,         
JRNL        AUTH 5 J.C.MANALO,J.F.MARTINI,G.MCGRATH,M.NICOLL,J.M.NUSS,M.PACK,   
JRNL        AUTH 6 C.J.PETO,T.H.TSANG,L.WANG,S.W.WOMBLE,M.YAKES,W.ZHANG,        
JRNL        AUTH 7 K.D.RICE                                                     
JRNL        TITL   DISCOVERY OF XL888: A NOVEL TROPANE-DERIVED SMALL MOLECULE   
JRNL        TITL 2 INHIBITOR OF HSP90.                                          
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  22  5396 2012              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   22877636                                                     
JRNL        DOI    10.1016/J.BMCL.2012.07.052                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 54.07                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.70                          
REMARK   3   NUMBER OF REFLECTIONS             : 49527                          
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) : 0.21504                         
REMARK   3   R VALUE            (WORKING SET) : 0.21303                         
REMARK   3   FREE R VALUE                     : 0.25111                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 2628                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.700                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.744                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3654                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 94.47                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.350                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 187                          
REMARK   3   BIN FREE R VALUE                    : 0.360                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3233                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 74                                      
REMARK   3   SOLVENT ATOMS            : 272                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.256                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.37                                                
REMARK   3    B22 (A**2) : -0.52                                                
REMARK   3    B33 (A**2) : 0.49                                                 
REMARK   3    B12 (A**2) : 0.69                                                 
REMARK   3    B13 (A**2) : 0.95                                                 
REMARK   3    B23 (A**2) : -0.27                                                
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.120         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.119         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.088         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 2.613         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.953                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.932                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3365 ; 0.021 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4543 ; 1.875 ; 1.986       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   405 ; 6.233 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   148 ;36.995 ;25.135       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   616 ;15.024 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    14 ;22.924 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   521 ; 0.221 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2472 ; 0.010 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1575 ; 0.211 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  2308 ; 0.306 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   204 ; 0.133 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    44 ; 0.225 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     5 ; 0.136 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2121 ; 1.328 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  3270 ; 1.935 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1456 ; 2.895 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  1267 ; 4.138 ; 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 4AWO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-JUN-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-52770.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 05-JUL-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 93.2                               
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL9-2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97946                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52156                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.70                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.51                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.0                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.6                               
REMARK 200  DATA REDUNDANCY                : 1.98                               
REMARK 200  R MERGE                    (I) : 0.14                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.60                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.90                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.99                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.53                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.69                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: IN-HOUSE APO STRUCTURE                               
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.92                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.58                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1750 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18620 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -10.6 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A     7                                                      
REMARK 465     SER 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    16                                                      
REMARK 465     ALA A   124                                                      
REMARK 465     GLY A   125                                                      
REMARK 465     ALA A   126                                                      
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 465     GLY B     7                                                      
REMARK 465     SER B     8                                                      
REMARK 465     ASP B     9                                                      
REMARK 465     GLN B    10                                                      
REMARK 465     PRO B    11                                                      
REMARK 465     MET B    12                                                      
REMARK 465     GLU B    13                                                      
REMARK 465     GLU B    14                                                      
REMARK 465     GLU B    15                                                      
REMARK 465     GLU B    16                                                      
REMARK 465     ALA B   124                                                      
REMARK 465     GLY B   125                                                      
REMARK 465     ALA B   126                                                      
REMARK 465     LYS B   224                                                      
REMARK 465     GLU B   225                                                      
REMARK 465     ARG B   226                                                      
REMARK 465     ASP B   227                                                      
REMARK 465     LYS B   228                                                      
REMARK 465     GLU B   229                                                      
REMARK 465     VAL B   230                                                      
REMARK 465     SER B   231                                                      
REMARK 465     ASP B   232                                                      
REMARK 465     ASP B   233                                                      
REMARK 465     GLU B   234                                                      
REMARK 465     ALA B   235                                                      
REMARK 465     GLU B   236                                                      
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    ARG A  60   NE  -  CZ  -  NH1 ANGL. DEV. =   4.8 DEGREES          
REMARK 500    ARG A  60   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          
REMARK 500    PHE B 221   CB  -  CA  -  C   ANGL. DEV. = -19.2 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                                                                      
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       49.91    -85.93                                   
REMARK 500    ASN A 106      166.69     75.00                                   
REMARK 500    ALA A 166     -142.41     64.38                                   
REMARK 500    ASN B  40       57.10    -93.89                                   
REMARK 500    ASN B 106      170.06     75.55                                   
REMARK 500    PHE B 134       10.25    -67.09                                   
REMARK 500    ALA B 166     -151.25     65.90                                   
REMARK 500    ARG B 182      141.38   -170.11                                   
REMARK 500    VAL B 222      131.24    -38.70                                   
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    VAL A 222        22.8      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 99B A1225                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 99B B1225                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
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-17-N,N-                   
REMARK 900  DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN                                
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY                  
REMARK 900  -BENZYL)-9H-PURIN-6-YLAMINE                                         
REMARK 900 RELATED ID: 1UY7   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4-METHOXY-BENZYL                  
REMARK 900  )-9H-PURIN-6-YLAMINE                                                
REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-TRIMETHOXY-                     
REMARK 900  BENZYL)-9H-PURIN-6YLAMINE                                           
REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-9H-PURIN-6-YLAMINE                                          
REMARK 900 RELATED ID: 1UYD   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2-CHLORO-3,4,5                    
REMARK 900  -TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE                              
REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE                
REMARK 900 RELATED ID: 1UYF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN                 
REMARK 900  -6-YLAMINE                                                          
REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9H-PURIN-6-YLAMINE                                           
REMARK 900 RELATED ID: 1UYH   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9-PENT-9H-PURIN-6-YLAMINE                                    
REMARK 900 RELATED ID: 1UYK   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE                        
REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR          
REMARK 900   BINDING TO HSP90 ISOFORMS                                          
REMARK 900 RELATED ID: 1YC1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA COMPLEXED                    
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1YC4   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED"                   
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN"                     
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
REMARK 900  GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING                
REMARK 900  DOMAIN                                                              
REMARK 900 RELATED ID: 2BSM   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 2BT0   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 2BUG   RELATED DB: PDB                                   
REMARK 900  SOLUTION STRUCTURE OF THE TPR DOMAIN FROM PROTEIN                   
REMARK 900  PHOSPHATASE 5 IN COMPLEX WITH HSP90 DERIVED PEPTIDE                 
REMARK 900 RELATED ID: 2BYH   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2BYI   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2BZ5   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-BASED DISCOVERY OF A NEW CLASS OF HSP90                   
REMARK 900  INHIBITORS                                                          
REMARK 900 RELATED ID: 2C2L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE CHIP U-BOX E3 UBIQUITIN                    
REMARK 900  LIGASE                                                              
REMARK 900 RELATED ID: 2CCS   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-                   
REMARK 900  PYRAZOL-3-YL)-BENZENE-1,2-DIOL                                      
REMARK 900 RELATED ID: 2CCT   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-                 
REMARK 900  4-PIPERAZIN-1-YL-2H-PYRAZOLE-3-CARBOXYLIC ACID                      
REMARK 900  ETHYLAMIDE                                                          
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-PYRAZOL-3-               
REMARK 900  YL)-BENZENE-1,3-DIOL                                                
REMARK 900 RELATED ID: 2FWY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H64                                       
REMARK 900 RELATED ID: 2FWZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H71                                       
REMARK 900 RELATED ID: 2JJC   RELATED DB: PDB                                   
REMARK 900  HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL MOLECULE                 
REMARK 900  FRAGMENT                                                            
REMARK 900 RELATED ID: 2UWD   RELATED DB: PDB                                   
REMARK 900  INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO                
REMARK 900  AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC                
REMARK 900  PYRAZOLE, ISOXAZOLE AMIDE ANALOGS                                   
REMARK 900 RELATED ID: 2VCI   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 2VCJ   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 2WI1   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI2   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI3   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI4   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI5   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2WI7   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2XAB   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH AN INHIBITOR BOUND                          
REMARK 900 RELATED ID: 2XDK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XDS   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XDU   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XDX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XHR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XHT   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XHX   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XJG   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XJJ   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XJX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XK2   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2YE2   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE3   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE4   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE5   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE6   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE7   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE8   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE9   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEA   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEB   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEC   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YED   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEE   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEF   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEG   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEH   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEI   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEJ   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YI0   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
REMARK 900 RELATED ID: 2YI5   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
REMARK 900 RELATED ID: 2YI6   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
REMARK 900 RELATED ID: 2YI7   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
REMARK 900 RELATED ID: 2YJW   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YJX   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YK2   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YK9   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YKB   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YKC   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YKE   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YKI   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 2YKJ   RELATED DB: PDB                                   
REMARK 900  TRICYCLIC SERIES OF HSP90 INHIBITORS                                
REMARK 900 RELATED ID: 4AIF   RELATED DB: PDB                                   
REMARK 900  AIP TPR DOMAIN IN COMPLEX WITH HUMAN HSP90 PEPTIDE                  
REMARK 900 RELATED ID: 4AWP   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF HSP90 ATPASE DOMAIN WITH TROPANE DERIVED                 
REMARK 900  INHIBITORS                                                          
REMARK 900 RELATED ID: 4AWQ   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF HSP90 ATPASE DOMAIN WITH TROPANE DERIVED                 
REMARK 900  INHIBITORS                                                          
DBREF  4AWO A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
DBREF  4AWO B    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 4AWO GLY A    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 4AWO SER A    8  UNP  P07900              EXPRESSION TAG                 
SEQADV 4AWO GLY B    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 4AWO SER B    8  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  230  GLY SER ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR          
SEQRES   2 A  230  PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU          
SEQRES   3 A  230  ILE ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU          
SEQRES   4 A  230  ARG GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS          
SEQRES   5 A  230  ILE ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP          
SEQRES   6 A  230  SER GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS          
SEQRES   7 A  230  GLN ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY          
SEQRES   8 A  230  MET THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE          
SEQRES   9 A  230  ALA LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN          
SEQRES  10 A  230  ALA GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL          
SEQRES  11 A  230  GLY PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR          
SEQRES  12 A  230  VAL ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP          
SEQRES  13 A  230  GLU SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP          
SEQRES  14 A  230  THR GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU          
SEQRES  15 A  230  HIS LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG          
SEQRES  16 A  230  ARG ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE          
SEQRES  17 A  230  GLY TYR PRO ILE THR LEU PHE VAL GLU LYS GLU ARG ASP          
SEQRES  18 A  230  LYS GLU VAL SER ASP ASP GLU ALA GLU                          
SEQRES   1 B  230  GLY SER ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR          
SEQRES   2 B  230  PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU          
SEQRES   3 B  230  ILE ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU          
SEQRES   4 B  230  ARG GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS          
SEQRES   5 B  230  ILE ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP          
SEQRES   6 B  230  SER GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS          
SEQRES   7 B  230  GLN ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY          
SEQRES   8 B  230  MET THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE          
SEQRES   9 B  230  ALA LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN          
SEQRES  10 B  230  ALA GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL          
SEQRES  11 B  230  GLY PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR          
SEQRES  12 B  230  VAL ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP          
SEQRES  13 B  230  GLU SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP          
SEQRES  14 B  230  THR GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU          
SEQRES  15 B  230  HIS LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG          
SEQRES  16 B  230  ARG ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE          
SEQRES  17 B  230  GLY TYR PRO ILE THR LEU PHE VAL GLU LYS GLU ARG ASP          
SEQRES  18 B  230  LYS GLU VAL SER ASP ASP GLU ALA GLU                          
HET    99B  A1225      37                                                       
HET    99B  B1225      37                                                       
HETNAM     99B 5-[(2R)-BUTAN-2-YLAMINO]-N-{(3-ENDO)-8-[5-                       
HETNAM   2 99B  (CYCLOPROPYLCARBONYL)PYRIDIN-2-YL]-8-                           
HETNAM   3 99B  AZABICYCLO[3.2.1]OCT-3-YL}-2-METHYLBENZENE-1,4-                 
HETNAM   4 99B  DICARBOXAMIDE                                                   
FORMUL   3  99B    2(C29 H37 N5 O3)                                             
FORMUL   4  HOH   *272(H2 O)                                                    
HELIX    1   1 GLN A   23  ASN A   35  1                                  13    
HELIX    2   2 GLU A   42  ASP A   66  1                                  25    
HELIX    3   3 PRO A   67  ASP A   71  5                                   5    
HELIX    4   4 THR A   99  ASN A  106  1                                   8    
HELIX    5   5 ALA A  111  GLN A  123  1                                  13    
HELIX    6   6 ASP A  127  GLY A  132  5                                   6    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
HELIX   10  10 GLN B   23  THR B   36  1                                  14    
HELIX   11  11 GLU B   42  LEU B   64  1                                  23    
HELIX   12  12 ASP B   66  ASP B   71  5                                   6    
HELIX   13  13 THR B   99  ASN B  106  1                                   8    
HELIX   14  14 ALA B  111  GLN B  123  1                                  13    
HELIX   15  15 ASP B  127  GLN B  133  5                                   7    
HELIX   16  16 VAL B  136  LEU B  143  5                                   8    
HELIX   17  17 GLU B  192  LEU B  198  5                                   7    
HELIX   18  18 GLU B  199  SER B  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           
SHEET    1  BA 8 GLU B  18  ALA B  21  0                                        
SHEET    2  BA 8 SER B 169  THR B 174 -1  O  PHE B 170   N  PHE B  20           
SHEET    3  BA 8 TYR B 160  SER B 164 -1  O  ALA B 161   N  ARG B 173           
SHEET    4  BA 8 ALA B 145  LYS B 153 -1  O  VAL B 148   N  SER B 164           
SHEET    5  BA 8 GLY B 183  LEU B 190 -1  O  GLY B 183   N  LYS B 153           
SHEET    6  BA 8 THR B  88  ASP B  93 -1  O  LEU B  89   N  LEU B 188           
SHEET    7  BA 8 ILE B  78  ASN B  83 -1  O  ASN B  79   N  VAL B  92           
SHEET    8  BA 8 ILE B 218  LEU B 220  1  O  THR B 219   N  LEU B  80           
SITE     1 AC1 19 ALA A  21  PHE A  22  GLN A  23  ASN A  51                    
SITE     2 AC1 19 SER A  52  ALA A  55  ASP A  93  MET A  98                    
SITE     3 AC1 19 LEU A 103  ILE A 104  ASN A 105  ASN A 106                    
SITE     4 AC1 19 LEU A 107  PHE A 138  TYR A 139  TRP A 162                    
SITE     5 AC1 19 PHE A 170  HOH A2029  HOH A2080                               
SITE     1 AC2 21 LYS A 224  ALA B  21  PHE B  22  GLN B  23                    
SITE     2 AC2 21 ASN B  51  SER B  52  ALA B  55  ASP B  93                    
SITE     3 AC2 21 MET B  98  LEU B 103  ILE B 104  ASN B 105                    
SITE     4 AC2 21 ASN B 106  LEU B 107  ILE B 110  PHE B 138                    
SITE     5 AC2 21 TYR B 139  TRP B 162  PHE B 170  HOH B2020                    
SITE     6 AC2 21 HOH B2057                                                     
CRYST1   44.656   57.363   57.442  70.87  87.86  68.95 P 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      0.022393 -0.008618  0.002196        0.00000                         
SCALE2      0.000000  0.018679 -0.006686        0.00000                         
SCALE3      0.000000  0.000000  0.018503        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system