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Database: PDB
Entry: 1UYK
LinkDB: 1UYK
Original site: 1UYK 
HEADER    CHAPERONE                               02-MAR-04   1UYK              
TITLE     HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-      
TITLE    2 FLUORO-9H-PURIN-6-YLAMINE                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN, RESIDUES 1-235;                         
COMPND   5 SYNONYM: HSP 86;                                                     
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 ORGAN: SKIN;                                                         
SOURCE   6 TISSUE: MELANOMA;                                                    
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET19;                                    
SOURCE  11 OTHER_DETAILS: CLONED FROM IMAGE\:4026275                            
KEYWDS    HSP90, ATPASE, PUX, CHAPERONE, ATP-BINDING, HEAT SHOCK                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.WRIGHT,X.BARRIL,B.DYMOCK,L.SHERIDAN,A.SURGENOR,M.BESWICK,           
AUTHOR   2 M.DRYSDALE,A.COLLIER,A.MASSEY,N.DAVIES,A.FINK,C.FROMONT,W.AHERNE,    
AUTHOR   3 K.BOXALL,S.SHARP,P.WORKMAN,R.E.HUBBARD                               
REVDAT   3   05-JUL-17 1UYK    1       REMARK                                   
REVDAT   2   24-FEB-09 1UYK    1       VERSN                                    
REVDAT   1   01-JUL-04 1UYK    0                                                
JRNL        AUTH   L.WRIGHT,X.BARRIL,B.DYMOCK,L.SHERIDAN,A.SURGENOR,M.BESWICK,  
JRNL        AUTH 2 M.DRYSDALE,A.COLLIER,A.MASSEY,N.DAVIES,A.FINK,C.FROMONT,     
JRNL        AUTH 3 W.AHERNE,K.BOXALL,S.SHARP,P.WORKMAN,R.E.HUBBARD              
JRNL        TITL   STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR   
JRNL        TITL 2 BINDING TO HSP90 ISOFORMS                                    
JRNL        REF    CHEM.BIOL.                    V.  11   775 2004              
JRNL        REFN                   ISSN 1074-5521                               
JRNL        PMID   15217611                                                     
JRNL        DOI    10.1016/J.CHEMBIOL.2004.03.033                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC                                               
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.42                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 19286                          
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) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.183                           
REMARK   3   FREE R VALUE                     : 0.218                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1036                            
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1636                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 25                                      
REMARK   3   SOLVENT ATOMS            : 154                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.34                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.87000                                             
REMARK   3    B22 (A**2) : 0.61000                                              
REMARK   3    B33 (A**2) : 0.26000                                              
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.154         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.141         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.088         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 3.098         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   DISTANCE RESTRAINTS.                    RMS    SIGMA               
REMARK   3    BOND LENGTH                     (A) : NULL  ; NULL                
REMARK   3    ANGLE DISTANCE                  (A) : NULL  ; NULL                
REMARK   3    INTRAPLANAR 1-4 DISTANCE        (A) : NULL  ; NULL                
REMARK   3    H-BOND OR METAL COORDINATION    (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   PLANE RESTRAINT                  (A) : NULL  ; NULL                
REMARK   3   CHIRAL-CENTER RESTRAINT       (A**3) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   NON-BONDED CONTACT RESTRAINTS.                                     
REMARK   3    SINGLE TORSION                  (A) : NULL  ; NULL                
REMARK   3    MULTIPLE TORSION                (A) : NULL  ; NULL                
REMARK   3    H-BOND (X...Y)                  (A) : NULL  ; NULL                
REMARK   3    H-BOND (X-H...Y)                (A) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3   CONFORMATIONAL TORSION ANGLE RESTRAINTS.                           
REMARK   3    SPECIFIED                 (DEGREES) : NULL  ; NULL                
REMARK   3    PLANAR                    (DEGREES) : NULL  ; NULL                
REMARK   3    STAGGERED                 (DEGREES) : NULL  ; NULL                
REMARK   3    TRANSVERSE                (DEGREES) : NULL  ; NULL                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: RESIDUE GLU A223 WAS THE LAST RESIDUE     
REMARK   3  THAT WAS VISIBLE IN ELECTRON DENSITY.                               
REMARK   4                                                                      
REMARK   4 1UYK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-MAR-04.                  
REMARK 100 THE DEPOSITION ID IS D_1290014636.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-JAN-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 6.50                               
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 RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : OSMIC BLUE MIRRORS                 
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : D*TREK                             
REMARK 200  DATA SCALING SOFTWARE          : D*TREK                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9549                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.9                               
REMARK 200  DATA REDUNDANCY                : 1.390                              
REMARK 200  R MERGE                    (I) : 0.07300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.0000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.70                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 88.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.35                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.29100                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1YER                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.70                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25% PEG MME 2000, 0.1M NA CACODYLATE,    
REMARK 280  PH6.5, 0.2M MGCL2., PH 6.50                                         
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       33.42000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.33150            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.34200            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.42000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.33150            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.34200            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.42000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.33150            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.34200            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.42000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.33150            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.34200            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 MOLECULAR CHAPERONE HAS ATPASE ACTIVITY                              
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     PRO A     2                                                      
REMARK 465     GLU A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     GLN A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLN A     8                                                      
REMARK 465     ASP A     9                                                      
REMARK 465     GLN A    10                                                      
REMARK 465     PRO A    11                                                      
REMARK 465     MET A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     GLU A    14                                                      
REMARK 465     GLU A    15                                                      
REMARK 465     GLU A   225                                                      
REMARK 465     ARG A   226                                                      
REMARK 465     ASP A   227                                                      
REMARK 465     LYS A   228                                                      
REMARK 465     GLU A   229                                                      
REMARK 465     VAL A   230                                                      
REMARK 465     SER A   231                                                      
REMARK 465     ASP A   232                                                      
REMARK 465     ASP A   233                                                      
REMARK 465     GLU A   234                                                      
REMARK 465     ALA A   235                                                      
REMARK 465     GLU A   236                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A 224    CA   C    O    CB   CG   CD   CE                    
REMARK 470     LYS A 224    NZ                                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    ALA A   117     O    HOH A  2072              1.93            
REMARK 500   ND2  ASN A   106     O    HOH A  2068              2.01            
REMARK 500   OH   TYR A   197     O    HOH A  2125              2.13            
REMARK 500   OG1  THR A    88     O    HOH A  2058              2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A  2026     O    HOH A  2031     2555     2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ALA A  24   CA    ALA A  24   CB     -0.197                       
REMARK 500    ILE A  26   CB    ILE A  26   CG2    -0.193                       
REMARK 500    ALA A  27   CA    ALA A  27   CB     -0.147                       
REMARK 500    MET A 119   SD    MET A 119   CE      0.340                       
REMARK 500    PHE A 134   CE1   PHE A 134   CZ      0.148                       
REMARK 500    VAL A 150   CB    VAL A 150   CG1     0.183                       
REMARK 500    GLU A 158   CD    GLU A 158   OE2     0.082                       
REMARK 500    TYR A 160   CD1   TYR A 160   CE1     0.099                       
REMARK 500    PHE A 213   CD1   PHE A 213   CE1     0.160                       
REMARK 500    PHE A 213   CZ    PHE A 213   CE2     0.170                       
REMARK 500    PHE A 213   CE2   PHE A 213   CD2     0.154                       
REMARK 500    TYR A 216   CB    TYR A 216   CG      0.097                       
REMARK 500    TYR A 216   CG    TYR A 216   CD1     0.080                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  46   NE  -  CZ  -  NH1 ANGL. DEV. =   4.7 DEGREES          
REMARK 500    ARG A  46   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.2 DEGREES          
REMARK 500    ASP A  57   CB  -  CG  -  OD1 ANGL. DEV. =   8.4 DEGREES          
REMARK 500    ASP A  57   CB  -  CG  -  OD2 ANGL. DEV. =  -9.3 DEGREES          
REMARK 500    LEU A  80   CB  -  CG  -  CD2 ANGL. DEV. = -13.4 DEGREES          
REMARK 500    THR A  88   OG1 -  CB  -  CG2 ANGL. DEV. = -13.9 DEGREES          
REMARK 500    ASP A  93   CB  -  CG  -  OD1 ANGL. DEV. =   6.6 DEGREES          
REMARK 500    ASP A 102   CB  -  CG  -  OD2 ANGL. DEV. =   7.8 DEGREES          
REMARK 500    LEU A 107   CB  -  CG  -  CD2 ANGL. DEV. =  13.9 DEGREES          
REMARK 500    LEU A 122   CA  -  CB  -  CG  ANGL. DEV. =  14.4 DEGREES          
REMARK 500    ASP A 156   CB  -  CG  -  OD1 ANGL. DEV. =  -5.9 DEGREES          
REMARK 500    ASP A 156   CB  -  CG  -  OD2 ANGL. DEV. =   7.6 DEGREES          
REMARK 500    ASP A 157   CB  -  CG  -  OD2 ANGL. DEV. =   8.0 DEGREES          
REMARK 500    GLY A 167   C   -  N   -  CA  ANGL. DEV. = -13.1 DEGREES          
REMARK 500    ASP A 175   CB  -  CG  -  OD2 ANGL. DEV. =   5.6 DEGREES          
REMARK 500    GLU A 223   O   -  C   -  N   ANGL. DEV. = -12.8 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       60.48    -56.23                                   
REMARK 500    GLU A  42      -23.88    -39.89                                   
REMARK 500    ASP A  66       87.33   -157.41                                   
REMARK 500    SER A  72       -0.09    -57.56                                   
REMARK 500    ALA A 124       -5.22    108.53                                   
REMARK 500    ASP A 156       32.80    -75.70                                   
REMARK 500    SER A 165       31.86    -99.33                                   
REMARK 500    ALA A 166     -133.16     52.81                                   
REMARK 500    ARG A 182      126.66   -177.53                                   
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 PUX A1224                 
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: 1YER   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED" CONFORMATION       
REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN" CONFORMATION         
REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
REMARK 900 GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN- BINDING DOMAIN         
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN- 
REMARK 900 6-YLAMINE                                                            
REMARK 900 RELATED ID: 1UY7   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4-METHOXY-BENZYL)-9H-PURIN-6-      
REMARK 900 YLAMINE                                                              
REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-TRIMETHOXY-BENZYL)-9H-PURIN-     
REMARK 900 6YLAMINE                                                             
REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL- 9H-   
REMARK 900 PURIN-6-YLAMINE                                                      
REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-  
REMARK 900 YLAMINE                                                              
REMARK 900 RELATED ID: 1UYD   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8- (2-CHLORO-3,4,5-TRIMETHOXY-BENZYL) 
REMARK 900 -9H-PURIN-6-YLAMINE                                                  
REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL) -9-PENT- 
REMARK 900 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-TRIMETHOXY-BENZYL) -2-      
REMARK 900 FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE                             
REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6- 
REMARK 900 YLAMINE                                                              
REMARK 900 RELATED ID: 1UYH   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2- FLUORO-   
REMARK 900 9H-PURIN-6-YLAMINE                                                   
REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9- PENT-9H- 
REMARK 900 PURIN-6-YLAMINE                                                      
REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
REMARK 900 STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR BINDING   
REMARK 900 TO HSP90 ISOFORMS                                                    
REMARK 900 RELATED ID: 1UYM   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-BETA WITH PU3 (9-BUTYL-8(3,4,5-TRIMETHOXY-BENZYL)-9H-    
REMARK 900 PURIN-6-YLAMINE)                                                     
DBREF  1UYK A    1     1  PDB    1UYK     1UYK             1      1             
DBREF  1UYK A    2   236  UNP    P07900   HS9A_HUMAN       1    235             
SEQADV 1UYK SER A   63  UNP  P07900    THR    62 CONFLICT                       
SEQRES   1 A  236  MET PRO GLU GLU THR GLN THR GLN ASP GLN PRO MET GLU          
SEQRES   2 A  236  GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE          
SEQRES   3 A  236  ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER          
SEQRES   4 A  236  ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER          
SEQRES   5 A  236  SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR          
SEQRES   6 A  236  ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE          
SEQRES   7 A  236  ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE          
SEQRES   8 A  236  VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE          
SEQRES   9 A  236  ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA          
SEQRES  10 A  236  PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET          
SEQRES  11 A  236  ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU          
SEQRES  12 A  236  VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP          
SEQRES  13 A  236  ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER          
SEQRES  14 A  236  PHE THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG          
SEQRES  15 A  236  GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR          
SEQRES  16 A  236  GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS          
SEQRES  17 A  236  LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE          
SEQRES  18 A  236  VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP ASP GLU          
SEQRES  19 A  236  ALA GLU                                                      
HET    PUX  A1224      25                                                       
HETNAM     PUX 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-              
HETNAM   2 PUX  PURIN-6-YLAMINE                                                 
FORMUL   2  PUX    C17 H18 F N5 O2                                              
FORMUL   3  HOH   *154(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 ASN A   40  GLU A   42  5                                   3    
HELIX    3   3 ILE A   43  THR A   65  1                                  23    
HELIX    4   4 ASP A   66  ASP A   71  5                                   6    
HELIX    5   5 THR A   99  ASN A  105  1                                   7    
HELIX    6   6 ASN A  105  GLN A  123  1                                  19    
HELIX    7   7 ASP A  127  GLY A  135  5                                   9    
HELIX    8   8 VAL A  136  LEU A  143  5                                   8    
HELIX    9   9 GLN A  194  LEU A  198  5                                   5    
HELIX   10  10 GLU A  199  SER A  211  1                                  13    
SHEET    1  AA 8 GLU A  18  ALA A  21  0                                        
SHEET    2  AA 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3  AA 8 GLN A 159  SER A 164 -1  O  ALA A 161   N  ARG A 173           
SHEET    4  AA 8 ALA A 145  LYS A 153 -1  O  VAL A 148   N  SER A 164           
SHEET    5  AA 8 GLY A 183  LEU A 190 -1  O  GLY A 183   N  LYS A 153           
SHEET    6  AA 8 THR A  88  ASP A  93 -1  O  LEU A  89   N  LEU A 188           
SHEET    7  AA 8 ILE A  78  ASN A  83 -1  O  ASN A  79   N  VAL A  92           
SHEET    8  AA 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 12 ASN A  51  ALA A  55  ASP A  93  ILE A  96                    
SITE     2 AC1 12 GLY A  97  MET A  98  LEU A 107  PHE A 138                    
SITE     3 AC1 12 TYR A 139  TRP A 162  THR A 184  HOH A2024                    
CRYST1   66.840   90.663   98.684  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      0.014961  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011030  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010133        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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