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Database: PDB
Entry: 2BSM
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Original site: 2BSM 
HEADER    CHAPERONE                               23-MAY-05   2BSM              
TITLE     NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE    
TITLE    2 HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP90-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                                     
KEYWDS    HSP90, ATPASE, PU3, CHAPERONE, ATP-BINDING, HEAT SHOCK                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.W.DYMOCK,X.BARRIL,P.A.BROUGH,J.E.CANSFIELD,A.MASSEY,E.MCDONALD,     
AUTHOR   2 R.E.HUBBARD,A.SURGENOR,S.D.ROUGHLEY,P.WEBB,P.WORKMAN,L.WRIGHT,       
AUTHOR   3 M.J.DRYSDALE                                                         
REVDAT   4   28-FEB-18 2BSM    1       JRNL                                     
REVDAT   3   24-FEB-09 2BSM    1       VERSN                                    
REVDAT   2   29-JUN-05 2BSM    1       JRNL                                     
REVDAT   1   02-JUN-05 2BSM    0                                                
JRNL        AUTH   B.W.DYMOCK,X.BARRIL,P.A.BROUGH,J.E.CANSFIELD,A.MASSEY,       
JRNL        AUTH 2 E.MCDONALD,R.E.HUBBARD,A.SURGENOR,S.D.ROUGHLEY,P.WEBB,       
JRNL        AUTH 3 P.WORKMAN,L.WRIGHT,M.J.DRYSDALE                              
JRNL        TITL   NOVEL, POTENT SMALL-MOLECULE INHIBITORS OF THE MOLECULAR     
JRNL        TITL 2 CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN.   
JRNL        REF    J. MED. CHEM.                 V.  48  4212 2005              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   15974572                                                     
JRNL        DOI    10.1021/JM050355Z                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.05 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.1.24                                        
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) : 2.05                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 17371                          
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) : 0.195                           
REMARK   3   R VALUE            (WORKING SET) : 0.192                           
REMARK   3   FREE R VALUE                     : 0.244                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 934                             
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) : 2.05                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.10                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1178                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3330                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 73                           
REMARK   3   BIN FREE R VALUE                    : 0.3520                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1628                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 27                                      
REMARK   3   SOLVENT ATOMS            : 247                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.80                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.28000                                             
REMARK   3    B22 (A**2) : 0.72000                                              
REMARK   3    B33 (A**2) : -0.44000                                             
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): 0.178         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.169         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.140         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 5.612         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.960                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.941                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1683 ; 0.013 ; 0.021       
REMARK   3   BOND LENGTHS OTHERS               (A):  1513 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2272 ; 1.395 ; 1.959       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3530 ; 0.820 ; 2.999       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   207 ; 6.275 ; 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):   258 ; 0.078 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1859 ; 0.005 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   324 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   368 ; 0.189 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1848 ; 0.236 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):   960 ; 0.083 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   165 ; 0.210 ; 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):     5 ; 0.050 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    31 ; 0.237 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    19 ; 0.218 ; 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 ; 0.726 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1660 ; 1.357 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   654 ; 1.863 ; 3.000       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   612 ; 3.163 ; 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.                                                          
REMARK   4                                                                      
REMARK   4 2BSM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 23-MAY-05.                  
REMARK 100 THE DEPOSITION ID IS D_1290024182.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-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          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : D*TREK                             
REMARK 200  DATA SCALING SOFTWARE          : D*TREK                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 18512                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.050                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : 2.100                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.4000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.05                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.12                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.37000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.600                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1UY6                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.80                     
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       32.69900            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.42050            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.63650            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.69900            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.42050            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.63650            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.69900            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.42050            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.63650            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.69900            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.42050            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.63650            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: 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 350   BIOMT1   2 -1.000000  0.000000  0.000000       65.39800            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 FUNCTION: MOLECULAR CHAPERONE. HAS ATPASE ACTIVITY (BY               
REMARK 400  SIMILARITY).                                                        
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     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     GLU A  16    CG   CD   OE1  OE2                                  
REMARK 470     GLN A 123    CG   CD   OE1  NE2                                  
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   OH   TYR A   160     O    HOH A  2171              2.00            
REMARK 500   O    HOH A  2053     O    HOH A  2213              2.10            
REMARK 500   O    HOH A  2063     O    HOH A  2129              2.13            
REMARK 500   O    HOH A  2027     O    HOH A  2035              2.17            
REMARK 500   OD1  ASN A   105     O    HOH A  2135              2.19            
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  86   CB  -  CG  -  OD2 ANGL. DEV. =   6.2 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ILE A 110       55.44   -103.64                                   
REMARK 500    ALA A 124       17.23    -68.19                                   
REMARK 500    ALA A 166     -145.11     64.12                                   
REMARK 500    GLU A 178      107.12    -54.80                                   
REMARK 500    SER A 211       30.30   -146.03                                   
REMARK 500    PHE A 213       58.71   -113.89                                   
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 A2063        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH A2104        DISTANCE =  5.95 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BSM 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: 1UY6   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4, 5-TRIMETHOXY-BENZYL)-9H-      
REMARK 900 PURIN-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-  
REMARK 900 6-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: 1YC1   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900 WITHDIHYDROXYPHENYLPYRAZOLES                                         
REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                      
REMARK 900 WITHDIHYDROXYPHENYLPYRAZOLES                                         
REMARK 900 RELATED ID: 1YC4   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                      
REMARK 900 WITHDIHYDROXYPHENYLPYRAZOLES                                         
REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED" 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: 2BT0   RELATED DB: PDB                                   
REMARK 900 NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE   
REMARK 900 HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN                      
DBREF  2BSM A    2   236  UNP    P07900   HS90A_HUMAN      1    235             
SEQADV 2BSM SER A   63  UNP  P07900    THR    62 CONFLICT                       
SEQRES   1 A  235  PRO GLU GLU THR GLN THR GLN ASP GLN PRO MET GLU GLU          
SEQRES   2 A  235  GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE ALA          
SEQRES   3 A  235  GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER ASN          
SEQRES   4 A  235  LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER          
SEQRES   5 A  235  ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP          
SEQRES   6 A  235  PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN          
SEQRES   7 A  235  LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL          
SEQRES   8 A  235  ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN          
SEQRES   9 A  235  ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE          
SEQRES  10 A  235  MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE          
SEQRES  11 A  235  GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL          
SEQRES  12 A  235  ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP          
SEQRES  13 A  235  GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE          
SEQRES  14 A  235  THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY          
SEQRES  15 A  235  THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU          
SEQRES  16 A  235  TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS          
SEQRES  17 A  235  HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL          
SEQRES  18 A  235  GLU LYS GLU ARG ASP LYS GLU VAL SER ASP ASP GLU ALA          
SEQRES  19 A  235  GLU                                                          
HET    BSM  A1224      27                                                       
HETNAM     BSM 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-                   
HETNAM   2 BSM  METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE                        
FORMUL   2  BSM    C19 H18 CL N3 O4                                             
FORMUL   3  HOH   *247(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  LEU A   64  1                                  23    
HELIX    3   3 ASP A   66  ASP A   71  5                                   6    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 ASN A  106  THR A  109  5                                   4    
HELIX    6   6 ILE A  110  ALA A  124  1                                  15    
HELIX    7   7 ASP A  127  GLY A  135  5                                   9    
HELIX    8   8 VAL A  136  LEU A  143  5                                   8    
HELIX    9   9 GLU A  192  LEU A  198  5                                   7    
HELIX   10  10 GLU A  199  SER A  211  1                                  13    
SHEET    1  AA 8 VAL A  17  ALA A  21  0                                        
SHEET    2  AA 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3  AA 8 TYR A 160  SER A 164 -1  O  ALA A 161   N  ARG A 173           
SHEET    4  AA 8 ALA A 145  LYS A 153 -1  O  VAL A 148   N  SER A 164           
SHEET    5  AA 8 GLY A 183  LEU A 190 -1  O  GLY A 183   N  LYS A 153           
SHEET    6  AA 8 THR A  88  ASP A  93 -1  O  LEU A  89   N  LEU A 188           
SHEET    7  AA 8 ILE A  78  ASN A  83 -1  O  ASN A  79   N  VAL A  92           
SHEET    8  AA 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 17 LEU A  48  ASN A  51  SER A  52  ALA A  55                    
SITE     2 AC1 17 LYS A  58  ASP A  93  ILE A  96  GLY A  97                    
SITE     3 AC1 17 MET A  98  LEU A 107  GLY A 108  PHE A 138                    
SITE     4 AC1 17 THR A 184  VAL A 186  HOH A2127  HOH A2246                    
SITE     5 AC1 17 HOH A2247                                                     
CRYST1   65.398   88.841   99.273  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      0.015291  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011256  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010073        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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