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Database: PDB
Entry: 3HEK
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Original site: 3HEK 
HEADER    CHAPERONE                               08-MAY-09   3HEK              
TITLE     HSP90 N-TERMINAL DOMAIN IN COMPLEX WITH 1-{4-[(2R)-1-(5-CHLORO-2,4-   
TITLE    2 DIHYDROXYBENZOYL)PYRROLIDIN-2-YL]BENZYL}-3,3-DIFLUOROPYRROLIDINIUM   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN (UNP RESIDUES 9 TO 225);                 
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, ALTERNATIVE SPLICING, ATP-BINDING, CHAPERONE, CYTOPLASM,       
KEYWDS   2 NUCLEOTIDE-BINDING, PHOSPHOPROTEIN, STRESS RESPONSE                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.S.GAJIWALA                                                          
REVDAT   2   01-NOV-17 3HEK    1       REMARK                                   
REVDAT   1   29-SEP-09 3HEK    0                                                
JRNL        AUTH   S.CHO-SCHULTZ,M.J.PATTEN,B.HUANG,J.ELLERAAS,K.S.GAJIWALA,    
JRNL        AUTH 2 M.J.HICKEY,J.WANG,P.P.MEHTA,P.KANG,M.R.GEHRING,P.P.KUNG,     
JRNL        AUTH 3 S.C.SUTTON                                                   
JRNL        TITL   SOLUTION-PHASE PARALLEL SYNTHESIS OF HSP90 INHIBITORS        
JRNL        REF    J.COMB.CHEM.                  V.  11   860                   
JRNL        REFN                   ISSN 1520-4766                               
JRNL        PMID   19583220                                                     
JRNL        DOI    10.1021/CC900056D                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX                                                  
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) : 19.98                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 2132799.510                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 32293                          
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) : 0.208                           
REMARK   3   R VALUE            (WORKING SET) : 0.206                           
REMARK   3   FREE R VALUE                     : 0.237                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2991                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.004                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2650               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2680               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.238                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 3089                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0040               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : NULL                 
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) (%) : 94.10                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 9126                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2250                       
REMARK   3   BIN FREE R VALUE                    : 0.2590                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 481                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.012                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3510                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 65                                      
REMARK   3   SOLVENT ATOMS            : 187                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 16.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.60                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.75000                                             
REMARK   3    B22 (A**2) : -7.63000                                             
REMARK   3    B33 (A**2) : 12.38000                                             
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) : 0.22                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.11                            
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) : 0.27                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.14                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.005                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.900                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 20.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.630                           
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) : 1.460 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.230 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.050 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.030 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 44.42                                                
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  : 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.PARAM                                      
REMARK   3  PARAMETER FILE  6  : NULL                                           
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.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3HEK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-MAY-09.                  
REMARK 100 THE DEPOSITION ID IS D_1000053037.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-AUG-06                          
REMARK 200  TEMPERATURE           (KELVIN) : 98                                 
REMARK 200  PH                             : 4.4                                
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   : 32334                              
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     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.02700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 33.7000                            
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     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.17700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 7.800                              
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: APO-STRUCTURE OF HSP90 N-TERMINAL DOMAIN             
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.97                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.12                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 15 % ETHYLENE GLYCOL, 0.1 M PHOSPHATE    
REMARK 280  -CITRATE, PH 4.4, 20 MM TCEP, VAPOR DIFFUSION, HANGING DROP,        
REMARK 280  TEMPERATURE 286K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   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       23.04150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       58.71700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       40.08000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       58.71700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.04150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       40.08000            
REMARK 290   SMTRY3   4  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 300 REMARK: 1                                                            
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 4730 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 20140 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -19.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     8                                                      
REMARK 465     ASP A     9                                                      
REMARK 465     HIS A   230                                                      
REMARK 465     HIS A   231                                                      
REMARK 465     HIS A   232                                                      
REMARK 465     HIS A   233                                                      
REMARK 465     MET B     8                                                      
REMARK 465     HIS B   232                                                      
REMARK 465     HIS B   233                                                      
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  40       78.19   -119.54                                   
REMARK 500    THR A  94       41.96   -102.02                                   
REMARK 500    ALA A 166     -140.56     66.26                                   
REMARK 500    ARG A 182      143.09   -175.41                                   
REMARK 500    HIS A 228       -0.30     71.12                                   
REMARK 500    LEU B 107       47.41   -109.64                                   
REMARK 500    ALA B 126     -168.96    -73.96                                   
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 BD0 A 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 A 902                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BD0 B 901                 
DBREF  3HEK A    9   225  UNP    P07900   HS90A_HUMAN      9    225             
DBREF  3HEK B    9   225  UNP    P07900   HS90A_HUMAN      9    225             
SEQADV 3HEK MET A    8  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK LEU A  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK GLU A  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS A  233  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK MET B    8  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK LEU B  226  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK GLU B  227  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  228  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  229  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  230  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  231  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  232  UNP  P07900              EXPRESSION TAG                 
SEQADV 3HEK HIS B  233  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  226  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 A  226  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 A  226  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 A  226  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 A  226  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 A  226  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 A  226  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 A  226  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 A  226  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 A  226  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 A  226  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 A  226  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 A  226  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 A  226  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 A  226  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 A  226  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 A  226  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 A  226  HIS HIS HIS HIS HIS                                          
SEQRES   1 B  226  MET ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 B  226  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 B  226  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 B  226  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 B  226  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 B  226  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 B  226  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 B  226  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 B  226  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 B  226  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 B  226  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 B  226  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 B  226  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 B  226  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 B  226  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 B  226  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 B  226  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU LEU GLU HIS          
SEQRES  18 B  226  HIS HIS HIS HIS HIS                                          
HET    BD0  A 901      30                                                       
HET    PO4  A 902       5                                                       
HET    BD0  B 901      30                                                       
HETNAM     BD0 (1S,2R)-1-[(5-CHLORO-2,4-DIHYDROXYPHENYL)CARBONYL]-2-            
HETNAM   2 BD0  {4-[(3,3-DIFLUOROPYRROLIDIN-1-YL)                               
HETNAM   3 BD0  METHYL]PHENYL}PYRROLIDINIUM                                     
HETNAM     PO4 PHOSPHATE ION                                                    
HETSYN     BD0 1-{4-[(2R)-1-(5-CHLORO-2,4-DIHYDROXYBENZOYL)PYRROLIDIN-          
HETSYN   2 BD0  2-YL]BENZYL}-3,3-DIFLUOROPYRROLIDINIUM                          
FORMUL   3  BD0    2(C22 H24 CL F2 N2 O3 1+)                                    
FORMUL   4  PO4    O4 P 3-                                                      
FORMUL   6  HOH   *187(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  LEU A  107  1                                   9    
HELIX    5   5 LYS A  112  ALA A  124  1                                  13    
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    
HELIX   10  10 GLN B   23  THR B   36  1                                  14    
HELIX   11  11 GLU B   42  ASP B   66  1                                  25    
HELIX   12  12 PRO B   67  ASP B   71  5                                   5    
HELIX   13  13 THR B   99  LEU B  107  1                                   9    
HELIX   14  14 LYS B  112  ALA B  117  1                                   6    
HELIX   15  15 ALA B  117  ALA B  124  1                                   8    
HELIX   16  16 ASP B  127  GLN B  133  5                                   7    
HELIX   17  17 VAL B  136  LEU B  143  5                                   8    
HELIX   18  18 GLU B  192  LEU B  198  5                                   7    
HELIX   19  19 GLU B  199  SER B  211  1                                  13    
SHEET    1   A16 GLU A  18  ALA A  21  0                                        
SHEET    2   A16 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A16 TYR A 160  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4   A16 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A16 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A16 THR A  88  ASP A  93 -1  N  LEU A  89   O  LEU A 188           
SHEET    7   A16 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8   A16 ILE A 218  GLU A 225  1  O  THR A 219   N  LEU A  80           
SHEET    9   A16 ILE B 218  GLU B 225 -1  O  LYS B 224   N  LEU A 220           
SHEET   10   A16 ILE B  78  ASN B  83  1  N  LEU B  80   O  PHE B 221           
SHEET   11   A16 THR B  88  ASP B  93 -1  O  VAL B  92   N  ASN B  79           
SHEET   12   A16 GLY B 183  LEU B 190 -1  O  LEU B 188   N  LEU B  89           
SHEET   13   A16 ALA B 145  LYS B 153 -1  N  THR B 149   O  ILE B 187           
SHEET   14   A16 GLN B 159  SER B 164 -1  O  TRP B 162   N  VAL B 150           
SHEET   15   A16 SER B 169  THR B 174 -1  O  ARG B 173   N  ALA B 161           
SHEET   16   A16 GLU B  18  ALA B  21 -1  N  PHE B  20   O  PHE B 170           
SITE     1 AC1 17 HOH A   1  LEU A  48  ASN A  51  ALA A  55                    
SITE     2 AC1 17 ASP A  93  MET A  98  ASN A 106  LEU A 107                    
SITE     3 AC1 17 GLY A 135  VAL A 136  PHE A 138  TYR A 139                    
SITE     4 AC1 17 THR A 184  VAL A 186  HOH A 235  HOH A 250                    
SITE     5 AC1 17 HOH A 309                                                     
SITE     1 AC2  7 ARG A 201  GLU B  62  LYS B  69  HIS B 154                    
SITE     2 AC2  7 ASN B 155  ASP B 156  HOH B 240                               
SITE     1 AC3 18 HOH B   2  HOH B   4  LEU B  48  ASN B  51                    
SITE     2 AC3 18 ALA B  55  ASP B  93  GLY B  97  MET B  98                    
SITE     3 AC3 18 ASN B 106  LEU B 107  GLY B 135  VAL B 136                    
SITE     4 AC3 18 PHE B 138  TYR B 139  THR B 184  VAL B 186                    
SITE     5 AC3 18 HOH B 241  HOH B 265                                          
CRYST1   46.083   80.160  117.434  90.00  90.00  90.00 P 21 21 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      0.021700  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012475  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008515        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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