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Database: PDB
Entry: 2YI5
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HEADER    CHAPERONE                               10-MAY-11   2YI5              
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                                                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.M.ROE,C.PRODROMOU,L.H.PEARL                                         
REVDAT   2   26-SEP-12 2YI5    1       REVDAT JRNL                              
REVDAT   1   16-MAY-12 2YI5    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.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.500                          
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.163                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.31                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.97                          
REMARK   3   NUMBER OF REFLECTIONS             : 10079                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1993                          
REMARK   3   R VALUE            (WORKING SET) : 0.1949                          
REMARK   3   FREE R VALUE                     : 0.2893                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.8                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 904                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 47.1717 -  4.5418    0.98     2952   148  0.1792 0.2551        
REMARK   3     2  4.5418 -  3.6054    0.99     3012   136  0.1479 0.2355        
REMARK   3     3  3.6054 -  3.1497    1.00     2990   159  0.1745 0.2864        
REMARK   3     4  3.1497 -  2.8618    0.99     2987   135  0.2089 0.2800        
REMARK   3     5  2.8618 -  2.6567    0.99     3020   145  0.2371 0.3344        
REMARK   3     6  2.6567 -  2.5001    0.98     2899   181  0.2717 0.3432        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.343                                         
REMARK   3   B_SOL              : 55.173                                        
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.64             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.42            
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 49.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.2                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -3.3036                                              
REMARK   3    B22 (A**2) : 16.0089                                              
REMARK   3    B33 (A**2) : -12.7053                                             
REMARK   3    B12 (A**2) : 0.0000                                               
REMARK   3    B13 (A**2) : 0.0000                                               
REMARK   3    B23 (A**2) : 0.0000                                               
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.011           1667                                  
REMARK   3   ANGLE     :  1.354           2251                                  
REMARK   3   CHIRALITY :  0.081            257                                  
REMARK   3   PLANARITY :  0.007            285                                  
REMARK   3   DIHEDRAL  : 18.967            599                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2YI5 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-48255.                                       
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   : 10079                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.50                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 56.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 3.4                                
REMARK 200  R MERGE                    (I) : 0.08                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.20                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.64                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.5                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.52                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.30                               
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   (%): 57                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
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                                         
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       44.22000            
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       44.22000            
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       35.43500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.15500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       35.43500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.15500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       44.22000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       35.43500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.15500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       44.22000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       35.43500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.15500            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     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     ALA A   111                                                      
REMARK 465     LYS A   112                                                      
REMARK 465     SER A   113                                                      
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     LYS A  58    CD   CE   NZ                                        
REMARK 470     LYS A 116    CD   CE   NZ                                        
REMARK 470     ASP A 127    CG   OD1  OD2                                       
REMARK 470     GLU A 225    CG   CD   OE1  OE2                                  
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    ILE A 128   N     ILE A 128   CA     -0.269                       
REMARK 500    ILE A 128   CA    ILE A 128   C       0.271                       
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      135.64    -38.16                                   
REMARK 500    ASP A  66       84.46   -152.28                                   
REMARK 500    LYS A 100      -35.88    -36.68                                   
REMARK 500    ALA A 117      -73.45    -41.22                                   
REMARK 500    LEU A 122       74.21    -69.41                                   
REMARK 500    GLN A 123      -92.81    -16.69                                   
REMARK 500    ALA A 124       58.40   -117.51                                   
REMARK 500    ASP A 127      162.16     78.77                                   
REMARK 500    SER A 129       32.99    -72.87                                   
REMARK 500    GLN A 133        1.18    -68.76                                   
REMARK 500    ALA A 166     -151.27     67.11                                   
REMARK 500    ARG A 182      140.87   -179.12                                   
REMARK 500    THR A 195        4.68    -67.78                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-1,2,3-THIADIAZOL-4-              
REMARK 600  YL]BENZENE-1,3-DIOL (YI5).                                          
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YI5 A1226                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2YI0   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
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: 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: 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: 1YC3   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
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: 2YI6   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
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: 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: 2XDK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2XJG   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
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: 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: 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: 1UYL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR          
REMARK 900   BINDING TO HSP90 ISOFORMS                                          
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: 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: 2XHR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
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: 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: 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: 1YES   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN"                     
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 1BYQ   RELATED DB: PDB                                   
REMARK 900  HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG                             
REMARK 900 RELATED ID: 2YI7   RELATED DB: PDB                                   
REMARK 900  STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED-             
REMARK 900  2-4-DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90                        
REMARK 900  INHIBITORS.                                                         
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: 2WI4   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
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: 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: 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: 2WI7   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2XHX   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
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: 2YEJ   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
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: 2WI2   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
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: 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: 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  2YI5 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    YI5  A1226      24                                                       
HETNAM     YI5 4-CHLORO-6-[5-(3,4-DIMETHOXYPHENYL)-2,3-                         
HETNAM   2 YI5  DIHYDRO-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-                      
HETNAM   3 YI5  DIOL                                                            
FORMUL   2  YI5    C16 H15 CL N2 O4 S                                           
FORMUL   3  HOH   *107(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  GLY A   73  5                                   7    
HELIX    4   4 THR A   99  THR A  109  1                                  11    
HELIX    5   5 GLY A  114  LEU A  122  1                                   9    
HELIX    6   6 ILE A  131  GLY A  135  5                                   5    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLN A  194  LEU A  198  5                                   5    
HELIX    9   9 GLU A  199  GLN A  212  1                                  14    
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 11 ASN A  51  SER A  52  ALA A  55  ASP A  93                    
SITE     2 AC1 11 GLY A  97  MET A  98  PHE A 138  THR A 184                    
SITE     3 AC1 11 VAL A 186  HOH A2030  HOH A2056                               
CRYST1   70.870   90.310   88.440  90.00  90.00  90.00 C 2 2 21      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      0.014110  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011073  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011307        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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