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Database: PDB
Entry: 4YQU
LinkDB: 4YQU
Original site: 4YQU 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       13-MAR-15   4YQU              
TITLE     GLUTATHIONE S-TRANSFERASE OMEGA 1 BOUND TO COVALENT INHIBITOR C1-31   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTATHIONE S-TRANSFERASE OMEGA-1;                         
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GSTO-1,GLUTATHIONE S-TRANSFERASE OMEGA 1-1,GSTO 1-1,        
COMPND   5 GLUTATHIONE-DEPENDENT DEHYDROASCORBATE REDUCTASE,MONOMETHYLARSONIC   
COMPND   6 ACID REDUCTASE,MMA(V) REDUCTASE,S-(PHENACYL)GLUTATHIONE REDUCTASE,   
COMPND   7 SPG-R;                                                               
COMPND   8 EC: 2.5.1.18,1.8.5.1,1.20.4.2;                                       
COMPND   9 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: GSTO1, GSTTLP28;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ROSETTA2                                   
KEYWDS    COVALENT INHIBITOR, THIOLTRANSFERASE, CHLOROACETAMIDE, TRANSFERASE-   
KEYWDS   2 TRANSFERASE INHIBITOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.A.STUCKEY                                                           
REVDAT   2   19-OCT-16 4YQU    1       JRNL                                     
REVDAT   1   12-OCT-16 4YQU    0                                                
JRNL        AUTH   K.RAMKUMAR,S.SAMANTA,A.KYANI,S.YANG,S.TAMURA,E.ZIEMKE,       
JRNL        AUTH 2 J.A.STUCKEY,S.LI,K.CHINNASWAMY,H.OTAKE,B.DEBNATH,            
JRNL        AUTH 3 V.YAROVENKO,J.S.SEBOLT-LEOPOLD,M.LJUNGMAN,N.NEAMATI          
JRNL        TITL   MECHANISTIC EVALUATION AND TRANSCRIPTIONAL SIGNATURE OF A    
JRNL        TITL 2 GLUTATHIONE S-TRANSFERASE OMEGA 1 INHIBITOR.                 
JRNL        REF    NAT COMMUN                    V.   7 13084 2016              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   27703239                                                     
JRNL        DOI    10.1038/NCOMMS13084                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.94 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT BUSTER 2.11.2                             
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) : 1.94                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.22                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 36729                          
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)  : 0.205                          
REMARK   3   R VALUE            (WORKING SET)  : 0.203                          
REMARK   3   FREE R VALUE                      : 0.240                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.060                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1857                           
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               : 18                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.94                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.00                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 91.58                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2455                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2433                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2353                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2423                   
REMARK   3   BIN FREE R VALUE                        : 0.2674                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.15                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 102                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3743                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 68                                      
REMARK   3   SOLVENT ATOMS            : 285                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 30.08                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 34.41                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.33610                                             
REMARK   3    B22 (A**2) : -2.24230                                             
REMARK   3    B33 (A**2) : 2.57840                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00170                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : NULL                
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.185               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.160               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.183               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.161               
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      : 0.942                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.921                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 3955   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 5355   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1846   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 92     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 577    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 3955   ; 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   : 489    ; 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   : 4771   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.94                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.06                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.95                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|4 - 241}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   16.7865    0.1309    2.1198           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1049 T22:   -0.0444                                    
REMARK   3     T33:   -0.0422 T12:    0.0368                                    
REMARK   3     T13:   -0.0177 T23:   -0.0092                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.4845 L22:    1.2125                                    
REMARK   3     L33:    1.4681 L12:    0.2398                                    
REMARK   3     L13:   -0.3395 L23:    0.0707                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0579 S12:    0.0874 S13:   -0.1941                     
REMARK   3     S21:   -0.0436 S22:   -0.1033 S23:   -0.0291                     
REMARK   3     S31:   -0.1244 S32:   -0.1500 S33:    0.0455                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {B|5 - 241}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   35.0033   -1.0515   26.1463           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0899 T22:   -0.0379                                    
REMARK   3     T33:   -0.0784 T12:   -0.0283                                    
REMARK   3     T13:   -0.0121 T23:    0.0046                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1392 L22:    1.5292                                    
REMARK   3     L33:    1.6547 L12:   -0.5676                                    
REMARK   3     L13:    0.0709 L23:   -0.2090                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0840 S12:   -0.0246 S13:   -0.0171                     
REMARK   3     S21:    0.1470 S22:    0.0887 S23:   -0.0206                     
REMARK   3     S31:   -0.0483 S32:    0.0925 S33:   -0.0047                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4YQU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-MAR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000207908.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-OCT-12                          
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               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-G                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9786                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX-300                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 36745                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.940                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.4                               
REMARK 200  DATA REDUNDANCY                : 3.100                              
REMARK 200  R MERGE                    (I) : 0.07400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.94                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34300                            
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: NULL                                                  
REMARK 200 STARTING MODEL: 1EEM                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.95                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.46                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: THE GSTO1-C1-31 COMPLEX WAS              
REMARK 280  CONCENTRATED TO 23.9 MG/ML PRIOR TO CRYSTALLIZATION. CRYSTALS       
REMARK 280  FORMED FROM DROPS CONTAINING EQUAL VOLUMES OF COMPLEX AND WELL      
REMARK 280  SOLUTION (22.5% PEG 3350, 90 MM MES PH 6.5 AND 4% TERT-BUTANOL).,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       36.29400            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 21030 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -8.0 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     SER A    -2                                                      
REMARK 465     ASN A    -1                                                      
REMARK 465     ALA A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLY A     3                                                      
REMARK 465     SER A   133                                                      
REMARK 465     GLN A   134                                                      
REMARK 465     ASN A   135                                                      
REMARK 465     SER B    -2                                                      
REMARK 465     ASN B    -1                                                      
REMARK 465     ALA B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     GLY B     3                                                      
REMARK 465     GLU B     4                                                      
REMARK 465     GLN B   134                                                      
REMARK 465     ASN B   135                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A  11    CD   CE   NZ                                        
REMARK 470     LYS A 100    CG   CD   CE   NZ                                   
REMARK 470     GLU A 137    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 143    CE   NZ                                             
REMARK 470     GLU A 144    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 148    CG   CD   CE   NZ                                   
REMARK 470     GLU A 185    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 188    CG                                                  
REMARK 470     LYS A 220    CG   CD   CE   NZ                                   
REMARK 470     GLU A 227    CG   CD   OE1  OE2                                  
REMARK 470     LYS B  11    CD   CE   NZ                                        
REMARK 470     LYS B 100    CG   CD   CE   NZ                                   
REMARK 470     LYS B 136    CG   CD   CE   NZ                                   
REMARK 470     GLU B 137    CG   CD   OE1  OE2                                  
REMARK 470     ASN B 232    CG   OD1  ND2                                       
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  58       64.66   -165.84                                   
REMARK 500    GLU A  85      113.44     83.27                                   
REMARK 500    GLU A 137      -44.40     81.63                                   
REMARK 500    ASN B  58       65.35   -152.35                                   
REMARK 500    GLU B  85      112.14     85.21                                   
REMARK 500    THR B 196       79.95   -119.44                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B 485        DISTANCE =  6.28 ANGSTROMS                       
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     4GB A  301                                                       
REMARK 610     4GB B  301                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4GB A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MES A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue MES B 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for 4GB B 301 and CYS B 32            
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4YQM   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YQV   RELATED DB: PDB                                   
DBREF  4YQU A    1   241  UNP    P78417   GSTO1_HUMAN      1    241             
DBREF  4YQU B    1   241  UNP    P78417   GSTO1_HUMAN      1    241             
SEQADV 4YQU SER A   -2  UNP  P78417              EXPRESSION TAG                 
SEQADV 4YQU ASN A   -1  UNP  P78417              EXPRESSION TAG                 
SEQADV 4YQU ALA A    0  UNP  P78417              EXPRESSION TAG                 
SEQADV 4YQU SER B   -2  UNP  P78417              EXPRESSION TAG                 
SEQADV 4YQU ASN B   -1  UNP  P78417              EXPRESSION TAG                 
SEQADV 4YQU ALA B    0  UNP  P78417              EXPRESSION TAG                 
SEQRES   1 A  244  SER ASN ALA MET SER GLY GLU SER ALA ARG SER LEU GLY          
SEQRES   2 A  244  LYS GLY SER ALA PRO PRO GLY PRO VAL PRO GLU GLY SER          
SEQRES   3 A  244  ILE ARG ILE TYR SER MET ARG PHE CYS PRO PHE ALA GLU          
SEQRES   4 A  244  ARG THR ARG LEU VAL LEU LYS ALA LYS GLY ILE ARG HIS          
SEQRES   5 A  244  GLU VAL ILE ASN ILE ASN LEU LYS ASN LYS PRO GLU TRP          
SEQRES   6 A  244  PHE PHE LYS LYS ASN PRO PHE GLY LEU VAL PRO VAL LEU          
SEQRES   7 A  244  GLU ASN SER GLN GLY GLN LEU ILE TYR GLU SER ALA ILE          
SEQRES   8 A  244  THR CYS GLU TYR LEU ASP GLU ALA TYR PRO GLY LYS LYS          
SEQRES   9 A  244  LEU LEU PRO ASP ASP PRO TYR GLU LYS ALA CYS GLN LYS          
SEQRES  10 A  244  MET ILE LEU GLU LEU PHE SER LYS VAL PRO SER LEU VAL          
SEQRES  11 A  244  GLY SER PHE ILE ARG SER GLN ASN LYS GLU ASP TYR ALA          
SEQRES  12 A  244  GLY LEU LYS GLU GLU PHE ARG LYS GLU PHE THR LYS LEU          
SEQRES  13 A  244  GLU GLU VAL LEU THR ASN LYS LYS THR THR PHE PHE GLY          
SEQRES  14 A  244  GLY ASN SER ILE SER MET ILE ASP TYR LEU ILE TRP PRO          
SEQRES  15 A  244  TRP PHE GLU ARG LEU GLU ALA MET LYS LEU ASN GLU CYS          
SEQRES  16 A  244  VAL ASP HIS THR PRO LYS LEU LYS LEU TRP MET ALA ALA          
SEQRES  17 A  244  MET LYS GLU ASP PRO THR VAL SER ALA LEU LEU THR SER          
SEQRES  18 A  244  GLU LYS ASP TRP GLN GLY PHE LEU GLU LEU TYR LEU GLN          
SEQRES  19 A  244  ASN SER PRO GLU ALA CYS ASP TYR GLY LEU                      
SEQRES   1 B  244  SER ASN ALA MET SER GLY GLU SER ALA ARG SER LEU GLY          
SEQRES   2 B  244  LYS GLY SER ALA PRO PRO GLY PRO VAL PRO GLU GLY SER          
SEQRES   3 B  244  ILE ARG ILE TYR SER MET ARG PHE CYS PRO PHE ALA GLU          
SEQRES   4 B  244  ARG THR ARG LEU VAL LEU LYS ALA LYS GLY ILE ARG HIS          
SEQRES   5 B  244  GLU VAL ILE ASN ILE ASN LEU LYS ASN LYS PRO GLU TRP          
SEQRES   6 B  244  PHE PHE LYS LYS ASN PRO PHE GLY LEU VAL PRO VAL LEU          
SEQRES   7 B  244  GLU ASN SER GLN GLY GLN LEU ILE TYR GLU SER ALA ILE          
SEQRES   8 B  244  THR CYS GLU TYR LEU ASP GLU ALA TYR PRO GLY LYS LYS          
SEQRES   9 B  244  LEU LEU PRO ASP ASP PRO TYR GLU LYS ALA CYS GLN LYS          
SEQRES  10 B  244  MET ILE LEU GLU LEU PHE SER LYS VAL PRO SER LEU VAL          
SEQRES  11 B  244  GLY SER PHE ILE ARG SER GLN ASN LYS GLU ASP TYR ALA          
SEQRES  12 B  244  GLY LEU LYS GLU GLU PHE ARG LYS GLU PHE THR LYS LEU          
SEQRES  13 B  244  GLU GLU VAL LEU THR ASN LYS LYS THR THR PHE PHE GLY          
SEQRES  14 B  244  GLY ASN SER ILE SER MET ILE ASP TYR LEU ILE TRP PRO          
SEQRES  15 B  244  TRP PHE GLU ARG LEU GLU ALA MET LYS LEU ASN GLU CYS          
SEQRES  16 B  244  VAL ASP HIS THR PRO LYS LEU LYS LEU TRP MET ALA ALA          
SEQRES  17 B  244  MET LYS GLU ASP PRO THR VAL SER ALA LEU LEU THR SER          
SEQRES  18 B  244  GLU LYS ASP TRP GLN GLY PHE LEU GLU LEU TYR LEU GLN          
SEQRES  19 B  244  ASN SER PRO GLU ALA CYS ASP TYR GLY LEU                      
HET    4GB  A 301      22                                                       
HET    MES  A 302      12                                                       
HET    4GB  B 301      22                                                       
HET    MES  B 302      12                                                       
HETNAM     4GB N-{5-(AZEPAN-1-YLSULFONYL)-2-[(ETHYLSULFANYL)                    
HETNAM   2 4GB  METHOXY]PHENYL}ACETAMIDE                                        
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID                             
FORMUL   3  4GB    2(C17 H26 N2 O4 S2)                                          
FORMUL   4  MES    2(C6 H13 N O4 S)                                             
FORMUL   7  HOH   *285(H2 O)                                                    
HELIX    1 AA1 CYS A   32  LYS A   45  1                                  14    
HELIX    2 AA2 PRO A   60  LYS A   66  5                                   7    
HELIX    3 AA3 GLU A   85  TYR A   97  1                                  13    
HELIX    4 AA4 ASP A  106  PHE A  120  1                                  15    
HELIX    5 AA5 LYS A  122  ARG A  132  1                                  11    
HELIX    6 AA6 GLU A  137  LYS A  161  1                                  25    
HELIX    7 AA7 SER A  171  MET A  187  1                                  17    
HELIX    8 AA8 LEU A  189  ASP A  194  5                                   6    
HELIX    9 AA9 THR A  196  ASP A  209  1                                  14    
HELIX   10 AB1 ASP A  209  LEU A  216  1                                   8    
HELIX   11 AB2 SER A  218  LEU A  230  1                                  13    
HELIX   12 AB3 GLU A  235  TYR A  239  5                                   5    
HELIX   13 AB4 CYS B   32  LYS B   45  1                                  14    
HELIX   14 AB5 PRO B   60  LYS B   66  5                                   7    
HELIX   15 AB6 GLU B   85  TYR B   97  1                                  13    
HELIX   16 AB7 ASP B  106  PHE B  120  1                                  15    
HELIX   17 AB8 LYS B  122  ARG B  132  1                                  11    
HELIX   18 AB9 ASP B  138  LYS B  161  1                                  24    
HELIX   19 AC1 SER B  171  MET B  187  1                                  17    
HELIX   20 AC2 LEU B  189  ASP B  194  5                                   6    
HELIX   21 AC3 THR B  196  GLU B  208  1                                  13    
HELIX   22 AC4 ASP B  209  LEU B  216  1                                   8    
HELIX   23 AC5 SER B  218  GLN B  231  1                                  14    
HELIX   24 AC6 GLU B  235  TYR B  239  5                                   5    
SHEET    1 AA1 4 GLU A  50  ASN A  53  0                                        
SHEET    2 AA1 4 ILE A  24  SER A  28  1  N  ILE A  26   O  ILE A  52           
SHEET    3 AA1 4 VAL A  74  ASN A  77 -1  O  GLU A  76   N  ARG A  25           
SHEET    4 AA1 4 LEU A  82  TYR A  84 -1  O  ILE A  83   N  LEU A  75           
SHEET    1 AA2 4 HIS B  49  ASN B  53  0                                        
SHEET    2 AA2 4 ILE B  24  SER B  28  1  N  SER B  28   O  ILE B  52           
SHEET    3 AA2 4 VAL B  74  GLU B  76 -1  O  VAL B  74   N  TYR B  27           
SHEET    4 AA2 4 LEU B  82  TYR B  84 -1  O  ILE B  83   N  LEU B  75           
LINK         SG  CYS A  32                 C3  4GB A 301     1555   1555  1.77  
LINK         SG  CYS B  32                 C3  4GB B 301     1555   1555  1.81  
CISPEP   1 VAL A   72    PRO A   73          0         5.34                     
CISPEP   2 LYS A  136    GLU A  137          0         0.99                     
CISPEP   3 VAL B   72    PRO B   73          0         0.23                     
SITE     1 AC1  8 CYS A  32  PRO A  33  PHE A  34  VAL A  72                    
SITE     2 AC1  8 GLY A 128  ARG A 132  TYR A 229  HOH A 443                    
SITE     1 AC2  6 PHE A  34  GLU A  85  SER A  86  HOH A 424                    
SITE     2 AC2  6 HOH A 543  GLU B 118                                          
SITE     1 AC3  7 GLU A 118  PHE B  34  GLU B  85  SER B  86                    
SITE     2 AC3  7 HOH B 431  HOH B 456  HOH B 490                               
SITE     1 AC4 13 MET B  29  ARG B  30  PHE B  31  PRO B  33                    
SITE     2 AC4 13 PHE B  34  ALA B  35  GLU B  36  GLY B 128                    
SITE     3 AC4 13 ILE B 131  TYR B 229  HOH B 425  HOH B 427                    
SITE     4 AC4 13 HOH B 542                                                     
CRYST1   62.645   72.588   65.310  90.00 112.69  90.00 P 1 21 1      4          
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      0.015963  0.000000  0.006674        0.00000                         
SCALE2      0.000000  0.013776  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016596        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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