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Database: PDB
Entry: 6HHR
LinkDB: 6HHR
Original site: 6HHR 
HEADER    CHAPERONE                               29-AUG-18   6HHR              
TITLE     HSP90 IN COMPLEX WITH 5-(2,4-DIHYDROXY-PHENYL)-4-(2-FLUORO-PHENYL)-2, 
TITLE    2 4-DIHYDRO-[1,2,4]TRIAZOLE-3-THIONE                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: HEAT SHOCK 86 KDA,HSP86,LIPOPOLYSACCHARIDE-ASSOCIATED       
COMPND   5 PROTEIN 2,LPS-ASSOCIATED PROTEIN 2,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: HSP90AA1, HSP90A, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHAPERONE, ATP BINDING                                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.MUSIL,M.LEHMAN,H.-M.EGGENWEILER                                     
REVDAT   1   10-JUL-19 6HHR    0                                                
JRNL        AUTH   D.A.SCHUETZ,M.BERNETTI,M.BERTAZZO,D.MUSIL,H.M.EGGENWEILER,   
JRNL        AUTH 2 M.RECANATINI,M.MASETTI,G.F.ECKER,A.CAVALLI                   
JRNL        TITL   PREDICTING RESIDENCE TIME AND DRUG UNBINDING PATHWAY THROUGH 
JRNL        TITL 2 SCALED MOLECULAR DYNAMICS.                                   
JRNL        REF    J.CHEM.INF.MODEL.             V.  59   535 2019              
JRNL        REFN                   ESSN 1549-960X                               
JRNL        PMID   30500211                                                     
JRNL        DOI    10.1021/ACS.JCIM.8B00614                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.7                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.66                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 19998                          
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)  : 0.184                          
REMARK   3   R VALUE            (WORKING SET)  : 0.183                          
REMARK   3   FREE R VALUE                      : 0.207                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.140                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1027                           
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               : 50                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.00                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.01                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 84.02                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 400                      
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2923                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 381                      
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2926                   
REMARK   3   BIN FREE R VALUE                        : 0.2857                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.75                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 19                       
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1635                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 26                                      
REMARK   3   SOLVENT ATOMS            : 145                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 38.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.73                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.96060                                              
REMARK   3    B22 (A**2) : -3.21030                                             
REMARK   3    B33 (A**2) : -0.75030                                             
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) : 0.240               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.147               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.129               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.140               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.126               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.958                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.952                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1720   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2325   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 606    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : NULL   ; NULL   ; NULL                
REMARK   3    GENERAL PLANES            : 293    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1720   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 231    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2154   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.08                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.25                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 16.55                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   65.2943   30.1106   29.4644           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1054 T22:   -0.0861                                    
REMARK   3     T33:   -0.0776 T12:    0.0009                                    
REMARK   3     T13:   -0.0248 T23:   -0.0304                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.0165 L22:    1.1535                                    
REMARK   3     L33:    1.7950 L12:   -0.2840                                    
REMARK   3     L13:   -0.3285 L23:    0.1769                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0617 S12:   -0.0892 S13:    0.0576                     
REMARK   3     S21:   -0.0204 S22:   -0.0192 S23:    0.0196                     
REMARK   3     S31:   -0.0099 S32:    0.0744 S33:   -0.0425                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6HHR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 29-AUG-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200011695.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-SEP-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00000                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 19998                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 99.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY                : 2.900                              
REMARK 200  R MERGE                    (I) : 0.06000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.03                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 90.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.72500                            
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: BUSTER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.66                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.84                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM CACODYLATE, PH 6.5 30% PEG8000    
REMARK 280  0.2 M AMMONIUM SULFATE, VAPOR DIFFUSION, HANGING DROP,              
REMARK 280  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       32.91500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.70500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.66500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.91500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.70500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.66500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.91500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.70500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.66500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.91500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.70500            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.66500            
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 TOTAL BURIED SURFACE AREA: 180 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 10360 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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    ILE A 110       53.03   -104.68                                   
REMARK 500    ALA A 166     -140.89     63.68                                   
REMARK 500    ARG A 182      134.11   -172.02                                   
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 G5E A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 302                 
DBREF  6HHR A   17   224  UNP    P07900   HS90A_HUMAN     17    224             
SEQRES   1 A  208  VAL GLU THR PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU          
SEQRES   2 A  208  MET SER LEU ILE ILE ASN THR PHE TYR SER ASN LYS GLU          
SEQRES   3 A  208  ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER ASP ALA          
SEQRES   4 A  208  LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP PRO SER          
SEQRES   5 A  208  LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN LEU ILE          
SEQRES   6 A  208  PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL ASP THR          
SEQRES   7 A  208  GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN ASN LEU          
SEQRES   8 A  208  GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE MET GLU          
SEQRES   9 A  208  ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE GLY GLN          
SEQRES  10 A  208  PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL ALA GLU          
SEQRES  11 A  208  LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP GLU GLN          
SEQRES  12 A  208  TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE THR VAL          
SEQRES  13 A  208  ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY THR LYS          
SEQRES  14 A  208  VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU TYR LEU          
SEQRES  15 A  208  GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS HIS SER          
SEQRES  16 A  208  GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL GLU LYS          
HET    G5E  A 301      42                                                       
HET    SO4  A 302       5                                                       
HETNAM     G5E 3-[2,4-BIS(OXIDANYL)PHENYL]-4-(2-FLUOROPHENYL)-1~{H}-1,          
HETNAM   2 G5E  2,4-TRIAZOLE-5-THIONE                                           
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  G5E    C14 H10 F N3 O2 S                                            
FORMUL   3  SO4    O4 S 2-                                                      
FORMUL   4  HOH   *145(H2 O)                                                    
HELIX    1 AA1 GLN A   23  THR A   36  1                                  14    
HELIX    2 AA2 GLU A   42  LEU A   64  1                                  23    
HELIX    3 AA3 THR A   65  ASP A   71  5                                   7    
HELIX    4 AA4 THR A   99  ASN A  105  1                                   7    
HELIX    5 AA5 ILE A  110  GLY A  125  1                                  16    
HELIX    6 AA6 ASP A  127  GLY A  135  5                                   9    
HELIX    7 AA7 VAL A  136  LEU A  143  5                                   8    
HELIX    8 AA8 GLU A  192  LEU A  198  5                                   7    
HELIX    9 AA9 GLU A  199  SER A  211  1                                  13    
SHEET    1 AA1 8 GLU A  18  ALA A  21  0                                        
SHEET    2 AA1 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3 AA1 8 TYR A 160  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4 AA1 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5 AA1 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6 AA1 8 THR A  88  ASP A  93 -1  N  ILE A  91   O  VAL A 186           
SHEET    7 AA1 8 ILE A  78  ASN A  83 -1  N  ILE A  81   O  THR A  90           
SHEET    8 AA1 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 15 ASN A  51  ASP A  54  ALA A  55  LYS A  58                    
SITE     2 AC1 15 ASP A  93  ILE A  96  GLY A  97  MET A  98                    
SITE     3 AC1 15 LEU A 107  GLY A 108  THR A 109  THR A 184                    
SITE     4 AC1 15 VAL A 186  HOH A 412  HOH A 419                               
SITE     1 AC2  3 HIS A  77  ASN A  79  HOH A 522                               
CRYST1   65.830   89.410   99.330  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      0.015191  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011184  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010067        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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