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Database: PDB
Entry: 2YKJ
LinkDB: 2YKJ
Original site: 2YKJ 
HEADER    CHAPERONE                               27-MAY-11   2YKJ              
TITLE     TRICYCLIC SERIES OF HSP90 INHIBITORS                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-DOMAIN, RESIDUES 18-233;                                 
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: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    CHAPERONE, INHIBITION                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.DUPUY,F.VALLEE                                                      
REVDAT   3   13-JUN-18 2YKJ    1       JRNL   REMARK                            
REVDAT   2   02-NOV-11 2YKJ    1       JRNL                                     
REVDAT   1   19-OCT-11 2YKJ    0                                                
JRNL        AUTH   F.VALLEE,C.CARREZ,F.PILORGE,A.DUPUY,A.PARENT,L.BERTIN,       
JRNL        AUTH 2 F.THOMPSON,P.FERRARI,F.FASSY,A.LAMBERTON,A.THOMAS,           
JRNL        AUTH 3 R.ARREBOLA,S.GUERIF,A.ROHAUT,V.CERTAL,J.M.RUXER,C.DELORME,   
JRNL        AUTH 4 A.JOUANEN,J.DUMAS,C.GREPIN,C.COMBEAU,H.GOULAOUIC,N.DEREU,    
JRNL        AUTH 5 V.MIKOL,P.MAILLIET,H.MINOUX                                  
JRNL        TITL   TRICYCLIC SERIES OF HEAT SHOCK PROTEIN 90 (HSP90) INHIBITORS 
JRNL        TITL 2 PART I: DISCOVERY OF TRICYCLIC IMIDAZO[4,5-C]PYRIDINES AS    
JRNL        TITL 3 POTENT INHIBITORS OF THE HSP90 MOLECULAR CHAPERONE.          
JRNL        REF    J.MED.CHEM.                   V.  54  7206 2011              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   21972823                                                     
JRNL        DOI    10.1021/JM200784M                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.46 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : MAXIMUM LIKELIHOOD                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.46                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.42                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 50264                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.252                           
REMARK   3   FREE R VALUE                     : 0.252                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2504                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1628                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 32                                      
REMARK   3   SOLVENT ATOMS            : 321                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.210                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2YKJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 27-MAY-11.                  
REMARK 100 THE DEPOSITION ID IS D_1290048458.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-SEP-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NONIUS                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 52242                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.460                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 67.420                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.2                               
REMARK 200  DATA REDUNDANCY                : 3.900                              
REMARK 200  R MERGE                    (I) : 0.08000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 61.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.20                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.5                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.29200            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.37850            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.40900            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.29200            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.37850            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.40900            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.29200            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.37850            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.40900            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.29200            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.37850            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.40900            
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 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      HOH A2042  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     GLY A    15                                                      
REMARK 465     HIS A    16                                                      
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  2044     O    HOH A  2044     2555     1.36            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A 105      -63.85   -102.72                                   
REMARK 500    ALA A 166     -145.54     69.42                                   
REMARK 500    ARG A 182      140.31   -171.31                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 2-AMINO-N-[4-(3H-IMIDAZO[4,                                          
REMARK 600  5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-ISONICOTINAMIDE (YKJ):           
REMARK 600  ALTERNATIVE POSITION IN STRUCTURE                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YKJ A 1224                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2YI0   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED- 2-4-         
REMARK 900 DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS.                 
REMARK 900 RELATED ID: 2YK9   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
REMARK 900 RELATED ID: 2BSM   RELATED DB: PDB                                   
REMARK 900 NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE   
REMARK 900 HSP90 DISCOVERED THROUGH STRUCTURE-BASED 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 HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2YE4   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YI5   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED- 2-4-         
REMARK 900 DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS.                 
REMARK 900 RELATED ID: 2YE5   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2BZ5   RELATED DB: PDB                                   
REMARK 900 STRUCTURE-BASED DISCOVERY OF A NEW CLASS OF HSP90 INHIBITORS         
REMARK 900 RELATED ID: 2CCS   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H- PYRAZOL-3-YL)-     
REMARK 900 BENZENE-1,2-DIOL                                                     
REMARK 900 RELATED ID: 2YEI   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YEG   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 1UYF   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5- TRIMETHOXY-BENZYL)-2-      
REMARK 900 FLUORO-9-PENT-4-YLNYL-9H-PURIN -6-YLAMINE                            
REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                      
REMARK 900 WITHDIHYDROXYPHENYLPYRAZOLES                                         
REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2- FLUORO-9-PENT-9H- 
REMARK 900 PURIN-6-YLAMINE                                                      
REMARK 900 RELATED ID: 2YE3   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2BYI   RELATED DB: PDB                                   
REMARK 900 3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4- CARBOXAMIDES AS         
REMARK 900 INHIBITORS OF THE HSP90 MOLECULAR CHAPERONE                          
REMARK 900 RELATED ID: 2YI6   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED- 2-4-         
REMARK 900 DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS.                 
REMARK 900 RELATED ID: 2VCI   RELATED DB: PDB                                   
REMARK 900 4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL           
REMARK 900 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 HSP90       
REMARK 900 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 WATERSOLUBLE      
REMARK 900 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- BENZYL)-2-FLUORO-   
REMARK 900 9H-PURIN-6-YLAMINE                                                   
REMARK 900 RELATED ID: 2FWY   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT WATERSOLUBLE      
REMARK 900 INHIBITOR PU-H64                                                     
REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5- TRIMETHOXY-BENZYL)-9-PENT- 
REMARK 900 4-YLNYL-9H-PURIN-6-YLAMINE                                           
REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
REMARK 900 STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR BINDING   
REMARK 900 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 SCREENING       
REMARK 900 RELATED ID: 2XHR   RELATED DB: PDB                                   
REMARK 900 STRUCTURE 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 )-9H-PURIN-6-     
REMARK 900 YLAMINE                                                              
REMARK 900 RELATED ID: 2XHT   RELATED DB: PDB                                   
REMARK 900 STRUCTRE 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 SCREENING       
REMARK 900 RELATED ID: 2BYH   RELATED DB: PDB                                   
REMARK 900 3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4- CARBOXAMIDES AS         
REMARK 900 INHIBITORS OF THE HSP90 MOLECULAR CHAPERONE                          
REMARK 900 RELATED ID: 2WI5   RELATED DB: PDB                                   
REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2CDD   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 WITH 4-(4-(2,3-DIHYDRO-BENZOL(1,4) DIOXIN-6-YL)-5-       
REMARK 900 METHYL-1H-PYRAZOL-3-YL)-6-ETHYL- BENZENE-1,3-DIOL                    
REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5- YLMETHYL-9-BUTYL-9H-   
REMARK 900 PURIN-6-YLAMINE                                                      
REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN" CONFORMATION         
REMARK 900 RELATED ID: 1BYQ   RELATED DB: PDB                                   
REMARK 900 HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG                              
REMARK 900 RELATED ID: 2YKE   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
REMARK 900 RELATED ID: 2YI7   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL CHARACTERIZATION OF 5-ARYL-4-(5-SUBSTITUTED- 2-4-         
REMARK 900 DIHYDROXYPHENYL)-1,2,3-THIADIAZOLE HSP90 INHIBITORS.                 
REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-TRIMETHOXY- BENZYL)-9H-PURIN-    
REMARK 900 6YLAMINE                                                             
REMARK 900 RELATED ID: 2WI4   RELATED DB: PDB                                   
REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2BUG   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF THE TPR DOMAIN FROM PROTEIN PHOSPHATASE 5 IN   
REMARK 900 COMPLEX WITH HSP90 DERIVED PEPTIDE                                   
REMARK 900 RELATED ID: 2UWD   RELATED DB: PDB                                   
REMARK 900 INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO AND IN VIVO BY  
REMARK 900 NOVEL, SYNTHETIC, POTENT RESORCINYLIC PYRAZOLE, ISOXAZOLE AMIDE      
REMARK 900 ANALOGS                                                              
REMARK 900 RELATED ID: 2YEB   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YE7   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YKC   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
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 HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2YEJ   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2BT0   RELATED DB: PDB                                   
REMARK 900 NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR CHAPERONE   
REMARK 900 HSP90 DISCOVERED THROUGH STRUCTURE-BASED DESIGN                      
REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED" CONFORMATION       
REMARK 900 RELATED ID: 2XDU   RELATED DB: PDB                                   
REMARK 900 STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND                
REMARK 900 RELATED ID: 2YEC   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2- FLUORO-9H-PURIN-  
REMARK 900 6-YLAMINE                                                            
REMARK 900 RELATED ID: 2CCU   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4- METHANESULPHONYL-BENZYL)-      
REMARK 900 PIERAZIN-1-YL)-1H-PYRAZOL-3- 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 -TRIMETHOXY-BENZYL) 
REMARK 900 -9H-PURIN-6-YLAMINE                                                  
REMARK 900 RELATED ID: 2WI2   RELATED DB: PDB                                   
REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY -BENZYL)-9H-      
REMARK 900 PURIN-6-YLAMINE                                                      
REMARK 900 RELATED ID: 2YEE   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YE2   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2VCJ   RELATED DB: PDB                                   
REMARK 900 4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS: POTENTIAL           
REMARK 900 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 SCREENING       
REMARK 900 RELATED ID: 2C2L   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF THE CHIP U-BOX E3 UBIQUITIN LIGASE              
REMARK 900 RELATED ID: 1UYK   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5- YLMETHYL-9-BUTYL-2-    
REMARK 900 FLUORO-9H-PURIN-6-YLAMINE                                            
REMARK 900 RELATED ID: 2YK2   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
REMARK 900 RELATED ID: 2CCT   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)- 4-PIPERAZIN-1-   
REMARK 900 YL-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE                          
REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
REMARK 900 ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE HSP90       
REMARK 900 CHAPERONE                                                            
REMARK 900 RELATED ID: 2YEA   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL 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 SCREENING       
REMARK 900 RELATED ID: 2YED   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
REMARK 900 HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY- BENZYL)-9H-PURIN-6- 
REMARK 900 YLAMINE                                                              
REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
REMARK 900 GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN          
REMARK 900 RELATED ID: 2YJX   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
REMARK 900 RELATED ID: 2JJC   RELATED DB: PDB                                   
REMARK 900 HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL MOLECULE FRAGMENT         
REMARK 900 RELATED ID: 2YE8   RELATED DB: PDB                                   
REMARK 900 HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL SCREENING       
REMARK 900 RELATED ID: 2YKB   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
REMARK 900 RELATED ID: 2YKI   RELATED DB: PDB                                   
REMARK 900 TRICYCLIC SERIES OF HSP90 INHIBITORS                                 
DBREF  2YKJ A   18   223  UNP    P07900   HS90A_HUMAN     18    223             
SEQADV 2YKJ GLY A   15  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YKJ HIS A   16  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YKJ MET A   17  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  209  GLY HIS MET GLU THR PHE ALA PHE GLN ALA GLU ILE ALA          
SEQRES   2 A  209  GLN LEU MET SER LEU ILE ILE ASN THR PHE TYR SER ASN          
SEQRES   3 A  209  LYS GLU ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER          
SEQRES   4 A  209  ASP ALA LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP          
SEQRES   5 A  209  PRO SER LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN          
SEQRES   6 A  209  LEU ILE PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL          
SEQRES   7 A  209  ASP THR GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN          
SEQRES   8 A  209  ASN LEU GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE          
SEQRES   9 A  209  MET GLU ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE          
SEQRES  10 A  209  GLY GLN PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL          
SEQRES  11 A  209  ALA GLU LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP          
SEQRES  12 A  209  GLU GLN TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE          
SEQRES  13 A  209  THR VAL ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY          
SEQRES  14 A  209  THR LYS VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU          
SEQRES  15 A  209  TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS          
SEQRES  16 A  209  HIS SER GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL          
SEQRES  17 A  209  GLU                                                          
HET    YKJ  A1224      64                                                       
HETNAM     YKJ 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-                
HETNAM   2 YKJ  FLUOREN-9-YL]-ISONICOTINAMIDE                                   
FORMUL   2  YKJ    C25 H18 N6 O                                                 
FORMUL   3  HOH   *321(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  ASP A   66  1                                  25    
HELIX    3   3 PRO A   67  ASP A   71  5                                   5    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 ASN A  105  GLY A  125  1                                  21    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLN A  194  LEU A  198  5                                   5    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
SHEET    1  AA 8 GLU A  18  ALA A  21  0                                        
SHEET    2  AA 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3  AA 8 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 19 ASN A  51  SER A  52  ALA A  55  ASP A  93                    
SITE     2 AC1 19 GLY A  97  MET A  98  LEU A 103  ILE A 104                    
SITE     3 AC1 19 LEU A 107  GLY A 108  GLY A 135  PHE A 138                    
SITE     4 AC1 19 TYR A 139  TRP A 162  PHE A 170  THR A 184                    
SITE     5 AC1 19 HOH A2010  HOH A2091  HOH A2185                               
CRYST1   66.584   90.757   98.818  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      0.015019  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011018  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010120        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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