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Database: PDB
Entry: 4IS0
LinkDB: 4IS0
Original site: 4IS0 
HEADER    TRANSFERASE, OXIDOREDUCTASE             15-JAN-13   4IS0              
TITLE     STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE TRANSFERASES: A      
TITLE    2 SNAPSHOT OF ENZYME REDUCTION AND IDENTIFICATION OF THE NON-CATALYTIC 
TITLE    3 LIGANDIN SITE.                                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTATHIONE S-TRANSFERASE OMEGA-1;                         
COMPND   3 CHAIN: A;                                                            
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;                                                     
COMPND  10 MUTATION: 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: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHUE                                      
KEYWDS    GST FOLD, OXIDOREDUCTASE, LIGAND-BINDING, CYTOSOL, TRANSFERASE        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.BROCK,A.J.OAKLEY                                                    
REVDAT   3   15-NOV-17 4IS0    1       REMARK                                   
REVDAT   2   03-JUL-13 4IS0    1       JRNL                                     
REVDAT   1   24-APR-13 4IS0    0                                                
JRNL        AUTH   J.BROCK,P.G.BOARD,A.J.OAKLEY                                 
JRNL        TITL   STRUCTURAL INSIGHTS INTO OMEGA-CLASS GLUTATHIONE             
JRNL        TITL 2 TRANSFERASES: A SNAPSHOT OF ENZYME REDUCTION AND             
JRNL        TITL 3 IDENTIFICATION OF A NON-CATALYTIC LIGANDIN SITE.             
JRNL        REF    PLOS ONE                      V.   8 60324 2013              
JRNL        REFN                   ESSN 1932-6203                               
JRNL        PMID   23593192                                                     
JRNL        DOI    10.1371/JOURNAL.PONE.0060324                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.72 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.8.1_1168)                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.72                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.64                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.750                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 29370                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.155                           
REMARK   3   R VALUE            (WORKING SET) : 0.152                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 6.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1997                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 40.6522 -  4.1471    1.00     2111   157  0.1706 0.1924        
REMARK   3     2  4.1471 -  3.2922    1.00     2016   146  0.1452 0.1719        
REMARK   3     3  3.2922 -  2.8761    1.00     1969   141  0.1671 0.2069        
REMARK   3     4  2.8761 -  2.6132    1.00     1960   144  0.1508 0.2083        
REMARK   3     5  2.6132 -  2.4259    1.00     1976   145  0.1406 0.2001        
REMARK   3     6  2.4259 -  2.2829    1.00     1947   140  0.1280 0.1835        
REMARK   3     7  2.2829 -  2.1686    1.00     1944   140  0.1236 0.2193        
REMARK   3     8  2.1686 -  2.0742    1.00     1935   135  0.1276 0.2158        
REMARK   3     9  2.0742 -  1.9944    1.00     1915   147  0.1315 0.2308        
REMARK   3    10  1.9944 -  1.9255    1.00     1939   140  0.1417 0.2146        
REMARK   3    11  1.9255 -  1.8653    1.00     1917   144  0.1480 0.2281        
REMARK   3    12  1.8653 -  1.8120    1.00     1932   138  0.1614 0.2575        
REMARK   3    13  1.8120 -  1.7643    1.00     1933   141  0.1745 0.2968        
REMARK   3    14  1.7643 -  1.7213    0.98     1879   139  0.1668 0.2411        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.190            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 18.880           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.011           2092                                  
REMARK   3   ANGLE     :  1.424           2824                                  
REMARK   3   CHIRALITY :  0.067            294                                  
REMARK   3   PLANARITY :  0.007            364                                  
REMARK   3   DIHEDRAL  : 13.857            804                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4IS0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-13.                  
REMARK 100 THE DEPOSITION ID IS D_1000077135.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JAN-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 4.25                               
REMARK 200  NUMBER OF CRYSTALS USED        : 2                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL4-2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.034375                           
REMARK 200  MONOCHROMATOR                  : BEAMLINE OPTICS                    
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 29422                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.720                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.640                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -1.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 16.20                              
REMARK 200  R MERGE                    (I) : 0.08100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.6200                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.72                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.81                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.60900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NONE                                                  
REMARK 200 STARTING MODEL: 1EEM                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.49                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.43                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2.2 M AMMONIUM SULFATE, 100 MM SODIUM    
REMARK 280  ACETATE PH 4.25, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE         
REMARK 280  277K. 2.2 M AMMONIUM SULFATE, 100 MM SODIUM ACETATE PH 4.75,        
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.72533            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       93.45067            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       93.45067            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       46.72533            
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: 6080 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 21400 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -91.0 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 350   BIOMT1   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       93.45067            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A1134  LIES ON A SPECIAL POSITION.                          
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLY A     3                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     GLU A    4   CB   CG   CD   OE1  OE2                             
REMARK 480     LYS A   11   CE   NZ                                             
REMARK 480     GLU A   21   CD   OE1  OE2                                       
REMARK 480     LYS A   43   CE   NZ                                             
REMARK 480     ARG A   48   CZ   NH1  NH2                                       
REMARK 480     LYS A   57   CE   NZ                                             
REMARK 480     LYS A  100   CB   CG   CD   CE   NZ                              
REMARK 480     ASP A  105   CG   OD1  OD2                                       
REMARK 480     LYS A  122   CG   CD   CE   NZ                                   
REMARK 480     PHE A  130   CD1  CD2  CE1  CE2  CZ                              
REMARK 480     ILE A  131   CG1  CG2  CD1                                       
REMARK 480     ARG A  132   CD   NE   CZ   NH1  NH2                             
REMARK 480     GLN A  134   CG   CD   OE1  NE2                                  
REMARK 480     GLU A  137   CB   CG   CD   OE1  OE2                             
REMARK 480     LEU A  142   CG   CD1  CD2                                       
REMARK 480     LYS A  143   CD   CE   NZ                                        
REMARK 480     GLU A  144   CG   CD   OE1  OE2                                  
REMARK 480     GLU A  145   CG   CD   OE1  OE2                                  
REMARK 480     ARG A  147   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     LYS A  148   CG   CD   CE   NZ                                   
REMARK 480     LYS A  152   CE   NZ                                             
REMARK 480     GLU A  155   CD   OE1  OE2                                       
REMARK 480     LYS A  161   CG   CD   CE   NZ                                   
REMARK 480     LEU A  189   CD1  CD2                                            
REMARK 480     ASN A  190   CG   OD1  ND2                                       
REMARK 480     GLU A  191   CB   CG   CD   OE1  OE2                             
REMARK 480     ASP A  194   CB   CG   OD1  OD2                                  
REMARK 480     HIS A  195   CB   CG   ND1  CD2  CE1  NE2                        
REMARK 480     LYS A  198   CD   CE   NZ                                        
REMARK 480     LYS A  200   CD   CE   NZ                                        
REMARK 480     LYS A  207   CE   NZ                                             
REMARK 480     GLU A  219   CG   CD   OE1  OE2                                  
REMARK 480     LYS A  220   CG   CD   CE   NZ                                   
REMARK 480     ASN A  232   CG   OD1  ND2                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500  HH12  ARG A    48     O    HOH A  1083              1.60            
REMARK 500   HB3  CYS A   112     S4   DTT A   904              1.60            
REMARK 500   NH1  ARG A    48     O    HOH A  1083              1.99            
REMARK 500   CB   CYS A   112     S4   DTT A   904              2.00            
REMARK 500   OD1  ASN A   190     O    HOH A  1123              2.02            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLU A  85      113.35     78.25                                   
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 SO4 A 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 902                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GDS A 903                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE DTT A 904                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1R4 A 905                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1EEM   RELATED DB: PDB                                   
REMARK 900 OXIDIZED GSTO1-1 IN MIXED DISULFIDE WITH GLUTATHIONE.                
REMARK 900 RELATED ID: 3VLN   RELATED DB: PDB                                   
REMARK 900 GSTO1-1 C32S MUTANT IN COMPLEX WITH ASCORBIC ACID.                   
REMARK 900 RELATED ID: 3Q19   RELATED DB: PDB                                   
REMARK 900 GSTO2-2 IN MIXED DISULFIDE WITH GLUTATHIONE.                         
REMARK 900 RELATED ID: 1GTA   RELATED DB: PDB                                   
REMARK 900 GST FROM SCHISTOSOMA JAPONICA WITH PRAZIQUANTEL BOUND IN DIMER       
REMARK 900 INTERFACE                                                            
REMARK 900 RELATED ID: 2GSQ   RELATED DB: PDB                                   
REMARK 900 GST FROM SQUID WITH S-(3-IODOBENZYL)GLUTATHIONE BOUND IN DIMER       
REMARK 900 INTERFACE                                                            
DBREF  4IS0 A    1   241  UNP    P78417   GSTO1_HUMAN      1    241             
SEQADV 4IS0 ALA A   32  UNP  P78417    CYS    32 ENGINEERED MUTATION            
SEQRES   1 A  241  MET SER GLY GLU SER ALA ARG SER LEU GLY LYS GLY SER          
SEQRES   2 A  241  ALA PRO PRO GLY PRO VAL PRO GLU GLY SER ILE ARG ILE          
SEQRES   3 A  241  TYR SER MET ARG PHE ALA PRO PHE ALA GLU ARG THR ARG          
SEQRES   4 A  241  LEU VAL LEU LYS ALA LYS GLY ILE ARG HIS GLU VAL ILE          
SEQRES   5 A  241  ASN ILE ASN LEU LYS ASN LYS PRO GLU TRP PHE PHE LYS          
SEQRES   6 A  241  LYS ASN PRO PHE GLY LEU VAL PRO VAL LEU GLU ASN SER          
SEQRES   7 A  241  GLN GLY GLN LEU ILE TYR GLU SER ALA ILE THR CYS GLU          
SEQRES   8 A  241  TYR LEU ASP GLU ALA TYR PRO GLY LYS LYS LEU LEU PRO          
SEQRES   9 A  241  ASP ASP PRO TYR GLU LYS ALA CYS GLN LYS MET ILE LEU          
SEQRES  10 A  241  GLU LEU PHE SER LYS VAL PRO SER LEU VAL GLY SER PHE          
SEQRES  11 A  241  ILE ARG SER GLN ASN LYS GLU ASP TYR ALA GLY LEU LYS          
SEQRES  12 A  241  GLU GLU PHE ARG LYS GLU PHE THR LYS LEU GLU GLU VAL          
SEQRES  13 A  241  LEU THR ASN LYS LYS THR THR PHE PHE GLY GLY ASN SER          
SEQRES  14 A  241  ILE SER MET ILE ASP TYR LEU ILE TRP PRO TRP PHE GLU          
SEQRES  15 A  241  ARG LEU GLU ALA MET LYS LEU ASN GLU CYS VAL ASP HIS          
SEQRES  16 A  241  THR PRO LYS LEU LYS LEU TRP MET ALA ALA MET LYS GLU          
SEQRES  17 A  241  ASP PRO THR VAL SER ALA LEU LEU THR SER GLU LYS ASP          
SEQRES  18 A  241  TRP GLN GLY PHE LEU GLU LEU TYR LEU GLN ASN SER PRO          
SEQRES  19 A  241  GLU ALA CYS ASP TYR GLY LEU                                  
HET    SO4  A 901       5                                                       
HET    SO4  A 902       5                                                       
HET    GDS  A 903      68                                                       
HET    DTT  A 904      17                                                       
HET    1R4  A 905      52                                                       
HETNAM     SO4 SULFATE ION                                                      
HETNAM     GDS OXIDIZED GLUTATHIONE DISULFIDE                                   
HETNAM     DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE                                   
HETNAM     1R4 L-GAMMA-GLUTAMYL-S-[2-(4-NITROPHENYL)-2-OXOETHYL]-L-             
HETNAM   2 1R4  CYSTEINYLGLYCINE                                                
HETSYN     DTT 1,4-DITHIOTHREITOL                                               
HETSYN     1R4 S-(4-NITROPHENACYL)GLUTATHIONE                                   
FORMUL   2  SO4    2(O4 S 2-)                                                   
FORMUL   4  GDS    C20 H32 N6 O12 S2                                            
FORMUL   5  DTT    C4 H10 O2 S2                                                 
FORMUL   6  1R4    C18 H22 N4 O9 S                                              
FORMUL   7  HOH   *140(H2 O)                                                    
HELIX    1   1 ALA A   32  LYS A   45  1                                  14    
HELIX    2   2 PRO A   60  LYS A   66  5                                   7    
HELIX    3   3 GLU A   85  TYR A   97  1                                  13    
HELIX    4   4 ASP A  106  SER A  121  1                                  16    
HELIX    5   5 LYS A  122  ARG A  132  1                                  11    
HELIX    6   6 ASN A  135  LYS A  161  1                                  27    
HELIX    7   7 SER A  171  ARG A  183  1                                  13    
HELIX    8   8 THR A  196  ASP A  209  1                                  14    
HELIX    9   9 ASP A  209  LEU A  216  1                                   8    
HELIX   10  10 SER A  218  GLN A  231  1                                  14    
HELIX   11  11 GLU A  235  TYR A  239  5                                   5    
SHEET    1   A 4 HIS A  49  ASN A  53  0                                        
SHEET    2   A 4 ILE A  24  SER A  28  1  N  ILE A  26   O  GLU A  50           
SHEET    3   A 4 VAL A  74  ASN A  77 -1  O  VAL A  74   N  TYR A  27           
SHEET    4   A 4 LEU A  82  TYR A  84 -1  O  ILE A  83   N  LEU A  75           
LINK         SG  CYS A 112                 S4  DTT A 904     1555   1555  1.92  
CISPEP   1 VAL A   72    PRO A   73          0         5.14                     
SITE     1 AC1  6 ARG A  39  HIS A  49  HOH A1006  HOH A1023                    
SITE     2 AC1  6 HOH A1122  HOH A1128                                          
SITE     1 AC2  6 GLU A  21  GLY A  22  SER A  78  GLN A  79                    
SITE     2 AC2  6 HOH A1051  HOH A1110                                          
SITE     1 AC3 18 ALA A  32  PRO A  33  PHE A  34  LEU A  56                    
SITE     2 AC3 18 LYS A  57  LYS A  59  LEU A  71  VAL A  72                    
SITE     3 AC3 18 PRO A  73  GLU A  85  SER A  86  TRP A 222                    
SITE     4 AC3 18 TYR A 229  HOH A1001  HOH A1040  HOH A1073                    
SITE     5 AC3 18 HOH A1090  HOH A1092                                          
SITE     1 AC4  5 TYR A  84  CYS A 112  MET A 115  ILE A 116                    
SITE     2 AC4  5 HOH A1126                                                     
SITE     1 AC5 14 ARG A  37  ALA A  87  GLU A  91  LYS A 114                    
SITE     2 AC5 14 LEU A 117  GLU A 118  SER A 121  MET A 172                    
SITE     3 AC5 14 LEU A 176  HOH A1025  HOH A1089  HOH A1093                    
SITE     4 AC5 14 HOH A1097  HOH A1134                                          
CRYST1   57.600   57.600  140.176  90.00  90.00 120.00 P 31 2 1      6          
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      0.017361  0.010023  0.000000        0.00000                         
SCALE2      0.000000  0.020047  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007134        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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