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Database: PDB
Entry: 1UYC
LinkDB: 1UYC
Original site: 1UYC 
HEADER    CHAPERONE                               02-MAR-04   1UYC              
TITLE     HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-   
TITLE    2 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, PU7, 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 1UYC    1       REMARK                                   
REVDAT   2   24-FEB-09 1UYC    1       VERSN                                    
REVDAT   1   01-JUL-04 1UYC    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.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.1.19                                        
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.42                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 93.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 18493                          
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) : 0.186                           
REMARK   3   R VALUE            (WORKING SET) : 0.183                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 985                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.05                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 866                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2730                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 45                           
REMARK   3   BIN FREE R VALUE                    : 0.3520                       
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            : 274                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 38.22                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.53000                                             
REMARK   3    B22 (A**2) : 0.51000                                              
REMARK   3    B33 (A**2) : 0.02000                                              
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): 0.162         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.167         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.131         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.953         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.953                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.920                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1690 ; 0.026 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2281 ; 2.141 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   207 ; 6.840 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   263 ; 0.132 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1240 ; 0.009 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   812 ; 0.232 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   193 ; 0.193 ; 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):    25 ; 0.291 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    25 ; 0.374 ; 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):  1029 ; 1.246 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1664 ; 2.195 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   661 ; 3.739 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   615 ; 5.998 ; 4.500       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
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 : BABINET MODEL WITH 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 RIDING   
REMARK   3  POSITIONS. RESIDUE GLU A223 WAS THE LAST RESIDUE THAT WAS           
REMARK   3  VISIBLE IN ELECTRON DENSITY.                                        
REMARK   4                                                                      
REMARK   4 1UYC 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_1290014617.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-JUL-02                          
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          : RAXIS IV                           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : D*TREK                             
REMARK 200  DATA SCALING SOFTWARE          : D*TREK                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20750                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
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     (%) : 87.7                               
REMARK 200  DATA REDUNDANCY                : 4.800                              
REMARK 200  R MERGE                    (I) : 0.06200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.1000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.10                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 43.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.33200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
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       33.38900            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.48300            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.44400            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.38900            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.48300            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.44400            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.38900            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.48300            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.44400            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.38900            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.48300            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.44400            
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   OE2  GLU A   163     O    HOH A  2203              1.80            
REMARK 500   ND2  ASN A   106     O    HOH A  2155              1.93            
REMARK 500   N    LYS A   224     O    HOH A  2271              2.06            
REMARK 500   OE2  GLU A   178     O    HOH A  2219              2.19            
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  2019     O    HOH A  2126     3555     1.71            
REMARK 500   O    HOH A  2043     O    HOH A  2126     3555     1.72            
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  27   CA    ALA A  27   CB      0.127                       
REMARK 500    GLN A  85   CB    GLN A  85   CG      0.175                       
REMARK 500    TYR A 139   CD1   TYR A 139   CE1     0.092                       
REMARK 500    GLU A 163   CB    GLU A 163   CG      0.457                       
REMARK 500    GLU A 163   CG    GLU A 163   CD     -0.159                       
REMARK 500    GLU A 163   CD    GLU A 163   OE1     1.355                       
REMARK 500    GLU A 163   CD    GLU A 163   OE1     2.282                       
REMARK 500    GLU A 163   CD    GLU A 163   OE2     1.299                       
REMARK 500    GLU A 163   CD    GLU A 163   OE2     4.189                       
REMARK 500    VAL A 222   CB    VAL A 222   CG2    -0.149                       
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    ASP A  93   CB  -  CG  -  OD2 ANGL. DEV. =   6.2 DEGREES          
REMARK 500    ASP A 102   CB  -  CG  -  OD2 ANGL. DEV. =   5.5 DEGREES          
REMARK 500    ASP A 127   CB  -  CG  -  OD2 ANGL. DEV. =   5.7 DEGREES          
REMARK 500    GLU A 163   CA  -  CB  -  CG  ANGL. DEV. =  36.7 DEGREES          
REMARK 500    GLU A 163   CB  -  CG  -  CD  ANGL. DEV. = -68.0 DEGREES          
REMARK 500    GLU A 163   OE1 -  CD  -  OE2 ANGL. DEV. = -80.7 DEGREES          
REMARK 500    GLU A 163   OE1 -  CD  -  OE2 ANGL. DEV. = -65.5 DEGREES          
REMARK 500    GLU A 163   CG  -  CD  -  OE1 ANGL. DEV. = -95.3 DEGREES          
REMARK 500    GLU A 163   CG  -  CD  -  OE1 ANGL. DEV. = -40.9 DEGREES          
REMARK 500    GLU A 163   CG  -  CD  -  OE2 ANGL. DEV. = -98.6 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    ASP A  66       83.41   -153.40                                   
REMARK 500    THR A  94       43.33   -105.68                                   
REMARK 500    ASN A 105      -56.84   -130.93                                   
REMARK 500    ALA A 124      -13.10    119.99                                   
REMARK 500    ALA A 166     -147.67     64.43                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    GLU A 163         0.34    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A2014        DISTANCE =  6.49 ANGSTROMS                       
REMARK 525    HOH A2039        DISTANCE =  5.92 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PU7 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: 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: 1UYK   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL -2-    
REMARK 900 FLUORO-9H-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  1UYC A    1     1  PDB    1UYC     1UYC             1      1             
DBREF  1UYC A    2   236  UNP    P07900   HS9A_HUMAN       1    235             
SEQADV 1UYC 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    PU7  A1224      25                                                       
HETNAM     PU7 9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE              
FORMUL   2  PU7    C18 H23 N5 O2                                                
FORMUL   3  HOH   *274(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  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 14 ASN A  51  ALA A  55  ASP A  93  MET A  98                    
SITE     2 AC1 14 LEU A 107  PHE A 138  TYR A 139  TRP A 162                    
SITE     3 AC1 14 THR A 184  HOH A2063  HOH A2145  HOH A2179                    
SITE     4 AC1 14 HOH A2273  HOH A2274                                          
CRYST1   66.778   90.966   98.888  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      0.014975  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010993  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010112        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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