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Database: PDB
Entry: 2YI0
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HEADER    CHAPERONE                               10-MAY-11   2YI0              
TITLE     STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-2-4-           
TITLE    2 DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS.                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN, RESIDUES 1-229;                         
COMPND   5 SYNONYM: HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA ANTIGEN   
COMPND   6  NY-REN-38, HSP90;                                                   
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHAPERONE, ATPASE, INHIBITORS                                         
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.M.ROE,C.PRODROMOU,L.H.PEARL                                         
REVDAT   2   26-SEP-12 2YI0    1       JRNL                                     
REVDAT   1   16-MAY-12 2YI0    0                                                
JRNL        AUTH   S.Y.SHARP,S.M.ROE,E.KAZLAUSKAS,I.CIKOTIENE,P.WORKMAN,        
JRNL        AUTH 2 D.MATULIS,C.PRODROMOU                                        
JRNL        TITL   CO-CRYSTALIZATION AND IN VITRO BIOLOGICAL CHARACTERIZATION   
JRNL        TITL 2 OF 5-ARYL-4-(5-SUBSTITUTED-2-4-DIHYDROXYPHENYL)-1,2,3-       
JRNL        TITL 3 THIADIAZOLE HSP90 INHIBITORS.                                
JRNL        REF    PLOS ONE                      V.   7E44642 2012              
JRNL        REFN                   ISSN 1932-6203                               
JRNL        PMID   22984537                                                     
JRNL        DOI    10.1371/JOURNAL.PONE.0044642                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0066                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 66.67                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.71                          
REMARK   3   NUMBER OF REFLECTIONS             : 36971                          
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) : 0.19898                         
REMARK   3   R VALUE            (WORKING SET) : 0.19712                         
REMARK   3   FREE R VALUE                     : 0.23390                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 1950                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.600                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.642                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2694                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.82                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.406                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 135                          
REMARK   3   BIN FREE R VALUE                    : 0.455                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1639                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 23                                      
REMARK   3   SOLVENT ATOMS            : 303                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 20.033                         
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 18.631                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.48                                                
REMARK   3    B22 (A**2) : 0.49                                                 
REMARK   3    B33 (A**2) : -0.01                                                
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.083         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.088         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.043         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.173         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.939                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.923                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1692 ; 0.032 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2291 ; 2.688 ; 1.980       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   214 ; 6.470 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    72 ;34.688 ;25.000       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   305 ;12.880 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;19.416 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   264 ; 0.191 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1252 ; 0.015 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
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):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
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):  1042 ; 1.710 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1684 ; 2.704 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   650 ; 4.000 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   604 ; 6.129 ; 4.500       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 2YI0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 10-MAY-11.                  
REMARK 100 THE PDBE ID CODE IS EBI-48226.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-MAY-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7                                  
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : DIAMOND                            
REMARK 200  BEAMLINE                       : I02                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9796                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38928                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.60                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 53.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 4.1                                
REMARK 200  R MERGE                    (I) : 0.06                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.00                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.69                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.8                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.32                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.00                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: INTERNAL STRUCTURE                                   
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 58                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.9                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       32.71500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.65750            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       50.04500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.71500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.65750            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       50.04500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.71500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.65750            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       50.04500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.71500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.65750            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       50.04500            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1800 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 18530 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.7 KCAL/MOL                        
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       65.43000            
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375 MG    MG A1226   LIES ON A SPECIAL POSITION.                         
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 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  85    CG   CD   OE1  NE2                                  
REMARK 470     LYS A 116    CG   CD   CE   NZ                                   
REMARK 470     GLN A 123    CG   CD   OE1  NE2                                  
REMARK 470     LYS A 224    CG   CD   CE   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   N    GLU A    16     O    HOH A  2001              1.98            
REMARK 500   CA   GLU A    16     O    HOH A  2001              2.05            
REMARK 500   CB   GLU A    16     O    HOH A  2001              1.86            
REMARK 500   CE   LYS A    74     O    HOH A  2138              2.15            
REMARK 500   NZ   LYS A   191     O    HOH A  2212              1.62            
REMARK 500   OE1  GLU A   223     O    HOH A  2300              1.94            
REMARK 500   O    HOH A  2120     O    HOH A  2121              2.10            
REMARK 500   O    HOH A  2193     O    HOH A  2302              1.79            
REMARK 500   O    HOH A  2195     O    HOH A  2199              0.79            
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  2049     O    HOH A  2049     2655     1.15            
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    GLU A  42   CD    GLU A  42   OE1    -0.079                       
REMARK 500    ALA A 117   CA    ALA A 117   CB     -0.126                       
REMARK 500    ASP A 157   CB    ASP A 157   CG      0.204                       
REMARK 500    ASP A 157   CG    ASP A 157   OD2     0.164                       
REMARK 500    SER A 169   N     SER A 169   CA      0.135                       
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  57   CB  -  CG  -  OD1 ANGL. DEV. =   6.6 DEGREES          
REMARK 500    ARG A  60   CD  -  NE  -  CZ  ANGL. DEV. =  12.8 DEGREES          
REMARK 500    ARG A  60   NE  -  CZ  -  NH1 ANGL. DEV. =   6.7 DEGREES          
REMARK 500    TYR A  61   CE1 -  CZ  -  CE2 ANGL. DEV. =  10.6 DEGREES          
REMARK 500    TYR A  61   CZ  -  CE2 -  CD2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500    ARG A  87   NE  -  CZ  -  NH1 ANGL. DEV. =   4.7 DEGREES          
REMARK 500    ARG A  87   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500    ASP A 102   CB  -  CG  -  OD1 ANGL. DEV. =   7.4 DEGREES          
REMARK 500    ASP A 157   CB  -  CG  -  OD2 ANGL. DEV. =   8.8 DEGREES          
REMARK 500    LYS A 191   CD  -  CE  -  NZ  ANGL. DEV. = -16.9 DEGREES          
REMARK 500    ASP A 193   CB  -  CG  -  OD1 ANGL. DEV. =   6.1 DEGREES          
REMARK 500    PHE A 221   CB  -  CG  -  CD2 ANGL. DEV. =  -5.0 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    TYR A  38      108.74   -160.62                                   
REMARK 500    ALA A 126      169.36    -37.32                                   
REMARK 500    ASP A 156       12.23     51.95                                   
REMARK 500    ALA A 166     -151.17     61.42                                   
REMARK 500    ARG A 182      142.47   -172.01                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A1226  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A3001   O                                                      
REMARK 620 2 HOH A2098   O    87.2                                              
REMARK 620 3 HOH A2099   O    82.9  88.0                                        
REMARK 620 4 HOH A3001   O    87.1  98.1 168.0                                  
REMARK 620 5 HOH A2099   O   170.3  84.2 101.4  89.5                            
REMARK 620 6 HOH A2098   O    95.9 169.4  82.4  92.1  93.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YI0 A1225                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  MG A1226                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2BSM   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 1OSF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY-17-N,N-                   
REMARK 900  DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN                                
REMARK 900 RELATED ID: 2WI3   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2YE4   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE5   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2BZ5   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-BASED DISCOVERY OF A NEW CLASS OF HSP90                   
REMARK 900  INHIBITORS                                                          
REMARK 900 RELATED ID: 2YEI   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2CCS   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-                   
REMARK 900  PYRAZOL-3-YL)-BENZENE-1,2-DIOL                                      
REMARK 900 RELATED ID: 2YEG   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1UYF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN                 
REMARK 900  -6-YLAMINE                                                          
REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9-PENT-9H-PURIN-6-YLAMINE                                    
REMARK 900 RELATED ID: 2YE3   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2BYI   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2VCI   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 2WI1   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2XJX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XDK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2FWZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H71                                       
REMARK 900 RELATED ID: 1UYH   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 2XJG   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2FWY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H64                                       
REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR          
REMARK 900   BINDING TO HSP90 ISOFORMS                                          
REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE                
REMARK 900 RELATED ID: 2XAB   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH AN INHIBITOR BOUND                          
REMARK 900 RELATED ID: 2YEH   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2XHR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XHT   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UY7   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4-METHOXY-BENZYL                  
REMARK 900  )-9H-PURIN-6-YLAMINE                                                
REMARK 900 RELATED ID: 2YEF   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2BYH   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2WI5   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN"                     
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 2CDD   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-(4-(2,3-DIHYDRO-BENZOL(1,4)                      
REMARK 900  DIOXIN-6-YL)-5-METHYL-1H-PYRAZOL-3-YL)-6-ETHYL-                     
REMARK 900  BENZENE-1,3-DIOL                                                    
REMARK 900 RELATED ID: 1BYQ   RELATED DB: PDB                                   
REMARK 900  HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG                             
REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-TRIMETHOXY-                     
REMARK 900  BENZYL)-9H-PURIN-6YLAMINE                                           
REMARK 900 RELATED ID: 2BUG   RELATED DB: PDB                                   
REMARK 900  SOLUTION STRUCTURE OF THE TPR DOMAIN FROM PROTEIN                   
REMARK 900  PHOSPHATASE 5 IN COMPLEX WITH HSP90 DERIVED PEPTIDE                 
REMARK 900 RELATED ID: 2WI4   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2YE7   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEB   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2UWD   RELATED DB: PDB                                   
REMARK 900  INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO                
REMARK 900  AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC                
REMARK 900  PYRAZOLE, ISOXAZOLE AMIDE ANALOGS                                   
REMARK 900 RELATED ID: 2XHX   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2WI7   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2YEJ   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2BT0   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED"                   
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 2YEC   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2XDU   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9H-PURIN-6-YLAMINE                                           
REMARK 900 RELATED ID: 2CCU   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-                               
REMARK 900  METHANESULPHONYL-BENZYL)-PIERAZIN-1-YL)-1H-PYRAZOL-3-               
REMARK 900  YL)-BENZENE-1,3-DIOL                                                
REMARK 900 RELATED ID: 2XDS   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XDX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XK2   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XJJ   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UYD   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2-CHLORO-3,4,5                    
REMARK 900  -TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE                              
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2WI2   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY                  
REMARK 900  -BENZYL)-9H-PURIN-6-YLAMINE                                         
REMARK 900 RELATED ID: 2YEE   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE2   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2VCJ   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 1YC4   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 2YE9   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2C2L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE CHIP U-BOX E3 UBIQUITIN                    
REMARK 900  LIGASE                                                              
REMARK 900 RELATED ID: 1UYK   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE                        
REMARK 900 RELATED ID: 2CCT   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-                 
REMARK 900  4-PIPERAZIN-1-YL-2H-PYRAZOLE-3-CARBOXYLIC ACID                      
REMARK 900  ETHYLAMIDE                                                          
REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2YEA   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 1YC1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA COMPLEXED                    
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 2YE6   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YED   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-9H-PURIN-6-YLAMINE                                          
REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
REMARK 900  GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING                
REMARK 900  DOMAIN                                                              
REMARK 900 RELATED ID: 2JJC   RELATED DB: PDB                                   
REMARK 900  HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL MOLECULE                 
REMARK 900  FRAGMENT                                                            
REMARK 900 RELATED ID: 2YE8   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
DBREF  2YI0 A    1   229  UNP    P07900   HS90A_HUMAN      1    229             
SEQRES   1 A  229  MET PRO GLU GLU THR GLN THR GLN ASP GLN PRO MET GLU          
SEQRES   2 A  229  GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA GLU ILE          
SEQRES   3 A  229  ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER          
SEQRES   4 A  229  ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER          
SEQRES   5 A  229  SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR          
SEQRES   6 A  229  ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE          
SEQRES   7 A  229  ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE          
SEQRES   8 A  229  VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE          
SEQRES   9 A  229  ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA          
SEQRES  10 A  229  PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET          
SEQRES  11 A  229  ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU          
SEQRES  12 A  229  VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP          
SEQRES  13 A  229  ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER          
SEQRES  14 A  229  PHE THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG          
SEQRES  15 A  229  GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR          
SEQRES  16 A  229  GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS          
SEQRES  17 A  229  LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE          
SEQRES  18 A  229  VAL GLU LYS GLU ARG ASP LYS GLU                              
HET    YI0  A1225      22                                                       
HET     MG  A1226       1                                                       
HETNAM     YI0 4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-                           
HETNAM   2 YI0  THIADIAZOL-4-YL]BENZENE-1,3-DIOL                                
HETNAM      MG MAGNESIUM ION                                                    
FORMUL   2  YI0    C15 H11 CL N2 O3 S                                           
FORMUL   3   MG    MG 2+                                                        
FORMUL   4  HOH   *303(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  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 GLN A  194  LEU A  198  5                                   5    
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 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           
LINK        MG    MG A1226                 O   HOH A3001     1555   2655  2.18  
LINK        MG    MG A1226                 O   HOH A2098     1555   1555  2.12  
LINK        MG    MG A1226                 O   HOH A2099     1555   2655  2.14  
LINK        MG    MG A1226                 O   HOH A3001     1555   1555  2.06  
LINK        MG    MG A1226                 O   HOH A2099     1555   1555  2.01  
LINK        MG    MG A1226                 O   HOH A2098     1555   2655  2.07  
SITE     1 AC1 16 LEU A  48  ASN A  51  SER A  52  ALA A  55                    
SITE     2 AC1 16 LYS A  58  ASP A  93  ILE A  96  GLY A  97                    
SITE     3 AC1 16 MET A  98  LEU A 107  GLY A 108  PHE A 138                    
SITE     4 AC1 16 THR A 184  VAL A 186  HOH A2083  HOH A2175                    
SITE     1 AC2  3 HOH A2098  HOH A2099  HOH A3001                               
CRYST1   65.430   89.315  100.090  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      0.015284  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011196  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009991        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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