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Database: PDB
Entry: 2FWY
LinkDB: 2FWY
Original site: 2FWY 
HEADER    CHAPERONE                               03-FEB-06   2FWY              
TITLE     STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT WATER              
TITLE    2 SOLUBLE INHIBITOR PU-H64                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN RESIDUES 1-236;                          
COMPND   5 SYNONYM: HSP90 PROTEIN;                                              
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSPCA;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET-15B                                   
KEYWDS    HSP90, GRP94, CHAPERONE, PURINE, PU3, H64, H71                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.M.IMMORMINO,D.T.GEWIRTH                                             
REVDAT   2   24-FEB-09 2FWY    1       VERSN                                    
REVDAT   1   03-OCT-06 2FWY    0                                                
JRNL        AUTH   R.M.IMMORMINO,Y.KANG,G.CHIOSIS,D.T.GEWIRTH                   
JRNL        TITL   STRUCTURAL AND QUANTUM CHEMICAL STUDIES OF                   
JRNL        TITL 2 8-ARYL-SULFANYL ADENINE CLASS HSP90 INHIBITORS.              
JRNL        REF    J.MED.CHEM.                   V.  49  4953 2006              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   16884307                                                     
JRNL        DOI    10.1021/JM060297X                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.27                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 661184.300                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 90.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 15965                          
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 SET) : 0.181                           
REMARK   3   FREE R VALUE                     : 0.222                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1603                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.10                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.23                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 87.60                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2282                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1900                       
REMARK   3   BIN FREE R VALUE                    : 0.2440                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 10.30                        
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 262                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.015                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1717                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 290                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.30                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 35.50                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.29000                                             
REMARK   3    B22 (A**2) : -1.62000                                             
REMARK   3    B33 (A**2) : 5.91000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.21                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.09                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.26                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.15                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.30                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.80                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.76                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.260 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.970 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.090 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.080 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.33                                                 
REMARK   3   BSOL        : 62.99                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : HH064A_DUNDEE.PARAM                            
REMARK   3  PARAMETER FILE  4  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : HH064A_DUNDEE.TOP                              
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2FWY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK  42                                                                      
REMARK  42 MOLPROBITY STRUCTURE VALIDATION                                      
REMARK  42  PROGRAMS    : MOLPROBITY  (KING, REDUCE, AND PROBE)                 
REMARK  42  AUTHORS     : I.W.DAVIS,J.M.WORD                                    
REMARK  42  URL         : HTTP://KINEMAGE.BIOCHEM.DUKE.EDU/MOLPROBITY/          
REMARK  42  AUTHORS     : J.S.RICHARDSON,W.B.ARENDALL,D.C.RICHARDSON            
REMARK  42  REFERENCE   : NEW TOOLS AND DATA FOR IMPROVING                      
REMARK  42              : STRUCTURES, USING ALL-ATOM CONTACTS                   
REMARK  42              : METHODS IN ENZYMOLOGY. 2003;374:385-412.              
REMARK  42  MOLPROBITY OUTPUT SCORES:                                           
REMARK  42  ALL-ATOM CLASHSCORE     :   8.22  (5.57 B<40)                       
REMARK  42  BAD ROTAMERS            :   0.6%    1/178  (TARGET 0-1%)            
REMARK  42  RAMACHANDRAN OUTLIERS   :   0.0%    0/205  (TARGET 0.2%)            
REMARK  42  RAMACHANDRAN FAVORED    :  97.6%  200/205  (TARGET 98.0%)           
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-FEB-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB036411.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-JAN-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : COPPER K-ALPHA                     
REMARK 200  OPTICS                         : OSMIC MIRRORS                      
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16139                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.4                               
REMARK 200  DATA REDUNDANCY                : 3.600                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 31.7300                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.18                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.40                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.16400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 6.680                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1UY6                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.12                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.57                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10% PEG-2KMME, .2M MGCL2, .1 M           
REMARK 280  NACACODYLATE 2.5 MOLAR EXCESS OF H64 , PH 6.5, VAPOR                
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.30450            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.29300            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.01700            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.30450            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.29300            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.01700            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.30450            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.29300            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.01700            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.30450            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.29300            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.01700            
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 300 REMARK: THE ASYMMETRICT UNIT COMPRISES THE ASSUMED BIOLOGICAL        
REMARK 300 MOLECULE                                                             
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 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   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     PRO A     2                                                      
REMARK 465     GLU A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     GLN A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLN A     8                                                      
REMARK 465     ASP A     9                                                      
REMARK 465     GLN A    10                                                      
REMARK 465     PRO A    11                                                      
REMARK 465     MET A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     GLU A    14                                                      
REMARK 465     GLU A    15                                                      
REMARK 465     GLU A    16                                                      
REMARK 465     LYS A   224                                                      
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 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    ASP A  66       85.76   -150.24                                   
REMARK 500    THR A  94       41.25   -106.88                                   
REMARK 500    ASN A 105      -51.18   -129.52                                   
REMARK 500    ALA A 166     -142.57     65.72                                   
REMARK 500    ARG A 182      130.20   -173.79                                   
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 H64 A 1001                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ZW9   RELATED DB: PDB                                   
REMARK 900 YEAST HSP82 IN COMPLEX WITH THE NOVEL HSP90 INHIBITOR 8-(6-          
REMARK 900 BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-            
REMARK 900 PROPYL)-ADENINE                                                      
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY-BENZYL)-          
REMARK 900 9H-PURIN-6-YLAMINE                                                   
REMARK 900 RELATED ID: 2FWZ   RELATED DB: PDB                                   
DBREF  2FWY A    1   236  GB     61656605 CAI64496         1    236             
SEQADV 2FWY MET A  -19  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY GLY A  -18  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY SER A  -17  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY SER A  -16  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY HIS A  -15  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY HIS A  -14  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY HIS A  -13  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY HIS A  -12  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY HIS A  -11  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY HIS A  -10  GB   61656605            EXPRESSION TAG                 
SEQADV 2FWY SER A   -9  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY SER A   -8  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY GLY A   -7  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY LEU A   -6  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY VAL A   -5  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY PRO A   -4  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY ARG A   -3  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY GLY A   -2  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY SER A   -1  GB   61656605            CLONING ARTIFACT               
SEQADV 2FWY HIS A    0  GB   61656605            CLONING ARTIFACT               
SEQRES   1 A  256  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  256  LEU VAL PRO ARG GLY SER HIS MET PRO GLU GLU THR GLN          
SEQRES   3 A  256  THR GLN ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR          
SEQRES   4 A  256  PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU          
SEQRES   5 A  256  ILE ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU          
SEQRES   6 A  256  ARG GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS          
SEQRES   7 A  256  ILE ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP          
SEQRES   8 A  256  SER GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS          
SEQRES   9 A  256  GLN ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY          
SEQRES  10 A  256  MET THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE          
SEQRES  11 A  256  ALA LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN          
SEQRES  12 A  256  ALA GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL          
SEQRES  13 A  256  GLY PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR          
SEQRES  14 A  256  VAL ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP          
SEQRES  15 A  256  GLU SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP          
SEQRES  16 A  256  THR GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU          
SEQRES  17 A  256  HIS LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG          
SEQRES  18 A  256  ARG ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE          
SEQRES  19 A  256  GLY TYR PRO ILE THR LEU PHE VAL GLU LYS GLU ARG ASP          
SEQRES  20 A  256  LYS GLU VAL SER ASP ASP GLU ALA GLU                          
HET    H64  A1001      28                                                       
HETNAM     H64 8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-                  
HETNAM   2 H64  ISOPROPYLAMINO-PROPYL)-ADENINE                                  
FORMUL   2  H64    C18 H21 BR N6 O2 S                                           
FORMUL   3  HOH   *290(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
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  105  1                                   7    
HELIX    5   5 ASN A  105  GLN A  123  1                                  19    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 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    
SHEET    1   A 8 GLU A  18  ALA A  21  0                                        
SHEET    2   A 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A 8 GLN A 159  SER A 164 -1  N  GLU A 163   O  THR A 171           
SHEET    4   A 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A 8 THR A  88  ASP A  93 -1  N  LEU A  89   O  LEU A 188           
SHEET    7   A 8 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  ILE A  78           
SITE     1 AC1 15 ASN A  51  ALA A  55  TYR A  61  ASP A  93                    
SITE     2 AC1 15 MET A  98  LEU A 107  PHE A 138  TRP A 162                    
SITE     3 AC1 15 THR A 184  HOH A1003  HOH A1019  HOH A1035                    
SITE     4 AC1 15 HOH A1129  HOH A1131  HOH A1281                               
CRYST1   66.609   90.586   98.034  90.00  90.00  90.00 I 2 2 2       8          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.015013  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011039  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010201        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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