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Database: PDB
Entry: 3K97
LinkDB: 3K97
Original site: 3K97 
HEADER    CHAPERONE                               15-OCT-09   3K97              
TITLE     HSP90 N-TERMINAL DOMAIN IN COMPLEX WITH 4-CHLORO-6-{[(2R)-2-          
TITLE    2 (2-METHYLPHENYL)PYRROLIDIN-1-YL]CARBONYL}BENZENE-1,3-DIOL            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN (UNP RESIDUES 9-236);                    
COMPND   5 SYNONYM: HSP 86, RENAL CARCINOMA ANTIGEN NY-REN-38;                  
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSP90, HSP90A, HSP90AA1, HSPC1, HSPCA;                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    HSP90, ATP BINDING DOMAIN, N-TERMINAL DOMAIN, INHIBITION,             
KEYWDS   2 ACETYLATION, ALTERNATIVE SPLICING, ATP-BINDING, CHAPERONE,           
KEYWDS   3 CYTOPLASM, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, STRESS                
KEYWDS   4 RESPONSE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.S.GAJIWALA                                                          
REVDAT   1   09-FEB-10 3K97    0                                                
JRNL        AUTH   P.P.KUNG,B.HUANG,G.ZHANG,J.Z.ZHOU,J.WANG,                    
JRNL        AUTH 2 J.A.DIGITS,J.SKAPTASON,S.YAMAZAKI,D.NEUL,M.ZIENTEK,          
JRNL        AUTH 3 J.ELLERAAS,P.MEHTA,M.J.YIN,M.J.HICKEY,K.S.GAJIWALA,          
JRNL        AUTH 4 C.RODGERS,J.F.DAVIES,M.R.GEHRING                             
JRNL        TITL   DIHYDROXYPHENYLISOINDOLINE AMIDES AS ORALLY                  
JRNL        TITL 2 BIOAVAILABLE INHIBITORS OF THE HEAT SHOCK PROTEIN            
JRNL        TITL 3 90 (HSP90) MOLECULAR CHAPERONE.                              
JRNL        REF    J.MED.CHEM.                   V.  53   499 2010              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   19908836                                                     
JRNL        DOI    10.1021/JM901209Q                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2005                                             
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN,ACCELRYS                   
REMARK   3               : SOFTWARE INC.(BADGER,BERARD,KUMAR,SZALMA,            
REMARK   3               : YIP,DZAKULA)                                         
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.94                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 3187238.380                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 21080                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.197                           
REMARK   3   R VALUE            (WORKING SET) : 0.195                           
REMARK   3   FREE R VALUE                     : 0.222                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.400                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 918                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.007                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.1990               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.1980               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.223                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 4.300                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 941                  
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0070               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 21673                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.95                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.07                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 94.20                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3172                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2320                       
REMARK   3   BIN FREE R VALUE                    : 0.2890                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 4.80                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 159                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1676                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 27                                      
REMARK   3   SOLVENT ATOMS            : 150                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.90                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.84000                                             
REMARK   3    B22 (A**2) : -0.73000                                             
REMARK   3    B33 (A**2) : 1.57000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.21                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.12                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.26                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.21                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.80                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 20.00                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.61                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.440 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.310 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.140 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.270 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.39                                                 
REMARK   3   BSOL        : 56.56                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
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  : PROTEIN_REP.P                                  
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.P                                  
REMARK   3  PARAMETER FILE  3  : WATER_REP.PAR                                  
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : LIG-MANUAL.PAR                                 
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : LIG-MANUAL.TOP                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3K97 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-OCT-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB055704.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-FEB-09                          
REMARK 200  TEMPERATURE           (KELVIN) : 98                                 
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH2R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : MIRRORS                            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21588                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.03800                            
REMARK 200  R SYM                      (I) : 0.03800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 30.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.17200                            
REMARK 200  R SYM FOR SHELL            (I) : 0.17200                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 7.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNX                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.99                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 19% PEG 3350, 0.2 M MGCL2, VAPOR         
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 277K                           
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       33.71250            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       43.73800            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.47200            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.71250            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       43.73800            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.47200            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.71250            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       43.73800            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.47200            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.71250            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       43.73800            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.47200            
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   -14                                                      
REMARK 465     LYS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     HIS A    -9                                                      
REMARK 465     HIS A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     ASP A    -6                                                      
REMARK 465     TYR A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     ILE A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     THR A    -1                                                      
REMARK 465     THR A     0                                                      
REMARK 465     GLU A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     LEU A     3                                                      
REMARK 465     TYR A     4                                                      
REMARK 465     PHE A     5                                                      
REMARK 465     GLN A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     LEU 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     ARG A   226                                                      
REMARK 465     ASP A   227                                                      
REMARK 465     LYS A   228                                                      
REMARK 465     GLU A   229                                                      
REMARK 465     VAL A   230                                                      
REMARK 465     SER A   231                                                      
REMARK 465     ASP A   232                                                      
REMARK 465     ASP A   233                                                      
REMARK 465     GLU A   234                                                      
REMARK 465     ALA A   235                                                      
REMARK 465     GLU A   236                                                      
REMARK 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    ALA A 124     -125.57     84.18                                   
REMARK 500    ALA A 166     -147.33     61.77                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 4CD A 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DMS A 902                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3K98   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3K99   RELATED DB: PDB                                   
DBREF  3K97 A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 3K97 MET A  -14  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 LYS A  -13  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A  -12  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A  -11  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A  -10  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A   -9  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A   -8  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 HIS A   -7  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 ASP A   -6  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 TYR A   -5  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 GLY A   -4  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 ILE A   -3  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 PRO A   -2  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 THR A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 THR A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 GLU A    1  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 ASN A    2  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 LEU A    3  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 TYR A    4  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 PHE A    5  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 GLN A    6  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 ALA A    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 3K97 LEU A    8  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  251  MET LYS HIS HIS HIS HIS HIS HIS ASP TYR GLY ILE PRO          
SEQRES   2 A  251  THR THR GLU ASN LEU TYR PHE GLN ALA LEU ASP GLN PRO          
SEQRES   3 A  251  MET GLU GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA          
SEQRES   4 A  251  GLU ILE ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE          
SEQRES   5 A  251  TYR SER ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER          
SEQRES   6 A  251  ASN SER SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER          
SEQRES   7 A  251  LEU THR ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU          
SEQRES   8 A  251  HIS ILE ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU          
SEQRES   9 A  251  THR ILE VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP          
SEQRES  10 A  251  LEU ILE ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR          
SEQRES  11 A  251  LYS ALA PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE          
SEQRES  12 A  251  SER MET ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA          
SEQRES  13 A  251  TYR LEU VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS          
SEQRES  14 A  251  ASN ASP ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY          
SEQRES  15 A  251  GLY SER PHE THR VAL ARG THR ASP THR GLY GLU PRO MET          
SEQRES  16 A  251  GLY ARG GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP          
SEQRES  17 A  251  GLN THR GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE          
SEQRES  18 A  251  VAL LYS LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR          
SEQRES  19 A  251  LEU PHE VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP          
SEQRES  20 A  251  ASP GLU ALA GLU                                              
HET    4CD  A 901      23                                                       
HET    DMS  A 902       4                                                       
HETNAM     4CD 4-CHLORO-6-{[(2R)-2-(2-METHYLPHENYL)PYRROLIDIN-1-                
HETNAM   2 4CD  YL]CARBONYL}BENZENE-1,3-DIOL                                    
HETNAM     DMS DIMETHYL SULFOXIDE                                               
FORMUL   2  4CD    C18 H18 CL N O3                                              
FORMUL   3  DMS    C2 H6 O S                                                    
FORMUL   4  HOH   *150(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  LEU A  107  1                                   9    
HELIX    5   5 SER A  113  GLN A  123  1                                  11    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
SHEET    1   A 8 GLU A  18  ALA A  21  0                                        
SHEET    2   A 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A 8 TYR A 160  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4   A 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A 8 THR A  88  ASP A  93 -1  N  ILE A  91   O  VAL A 186           
SHEET    7   A 8 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 12 ASN A  51  ALA A  55  TYR A  61  ASP A  93                    
SITE     2 AC1 12 GLY A  97  MET A  98  ASN A 106  PHE A 138                    
SITE     3 AC1 12 THR A 184  VAL A 186  HOH A 237  HOH A 238                    
SITE     1 AC2  5 GLU A  75  HIS A  77  ASN A  79  SER A 169                    
SITE     2 AC2  5 HOH A 375                                                     
CRYST1   67.425   87.476   98.944  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      0.014831  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011432  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010107        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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