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Database: PDB
Entry: 5YVN
LinkDB: 5YVN
Original site: 5YVN 
HEADER    TRANSFERASE                             27-NOV-17   5YVN              
TITLE     HUMAN GLUTATHIONE TRANSFERASE OMEGA1                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTATHIONE S-TRANSFERASE OMEGA-1;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: GLUTATHIONE TRANSFERASE, GSTO-1,GLUTATHIONE S-TRANSFERASE   
COMPND   5 OMEGA 1-1,GSTO 1-1,GLUTATHIONE-DEPENDENT DEHYDROASCORBATE REDUCTASE, 
COMPND   6 MONOMETHYLARSONIC ACID REDUCTASE,MMA(V) REDUCTASE,S-(PHENACYL)       
COMPND   7 GLUTATHIONE REDUCTASE,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                                         
KEYWDS    INHIBITOR, GST, ALLOSTERIC, TRANSFERASE                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.SAISAWANG,A.KETTERMAN,J.WONGSANTICHON                               
REVDAT   1   28-NOV-18 5YVN    0                                                
JRNL        AUTH   C.SAISAWANG,A.KETTERMAN,J.WONGSANTICHON                      
JRNL        TITL   HUMAN GLUTATHIONE TRANSFERASE OMEGA1                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.33 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
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 : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.33                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 18.73                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 90.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 55985                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.176                           
REMARK   3   R VALUE            (WORKING SET) : 0.175                           
REMARK   3   FREE R VALUE                     : 0.194                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.980                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2788                            
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 18.7335 -  3.6022    0.98     3119   156  0.1617 0.1754        
REMARK   3     2  3.6022 -  2.8625    0.99     2993   150  0.1679 0.1742        
REMARK   3     3  2.8625 -  2.5016    1.00     2990   175  0.1777 0.1995        
REMARK   3     4  2.5016 -  2.2733    0.99     2947   154  0.1753 0.2127        
REMARK   3     5  2.2733 -  2.1106    1.00     2953   137  0.1697 0.2147        
REMARK   3     6  2.1106 -  1.9863    1.00     2960   148  0.1715 0.1791        
REMARK   3     7  1.9863 -  1.8869    1.00     2939   160  0.1779 0.1984        
REMARK   3     8  1.8869 -  1.8048    1.00     2909   151  0.1787 0.1945        
REMARK   3     9  1.8048 -  1.7354    1.00     2909   161  0.1715 0.1795        
REMARK   3    10  1.7354 -  1.6756    1.00     2926   151  0.1741 0.2044        
REMARK   3    11  1.6756 -  1.6232    1.00     2916   174  0.1789 0.1976        
REMARK   3    12  1.6232 -  1.5768    1.00     2901   140  0.1732 0.2160        
REMARK   3    13  1.5768 -  1.5353    1.00     2928   168  0.1859 0.1931        
REMARK   3    14  1.5353 -  1.4979    1.00     2897   164  0.1935 0.1957        
REMARK   3    15  1.4979 -  1.4639    1.00     2909   136  0.1961 0.2247        
REMARK   3    16  1.4639 -  1.4327    0.99     2848   132  0.2090 0.2387        
REMARK   3    17  1.4327 -  1.4041    0.81     2376   141  0.2267 0.2375        
REMARK   3    18  1.4041 -  1.3776    0.59     1698    99  0.2228 0.2642        
REMARK   3    19  1.3776 -  1.3530    0.44     1299    62  0.2251 0.2428        
REMARK   3    20  1.3530 -  1.3301    0.27      780    29  0.2272 0.2458        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
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)     : 0.110            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.150           
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      :  0.008           2015                                  
REMARK   3   ANGLE     :  1.086           2722                                  
REMARK   3   CHIRALITY :  0.042            286                                  
REMARK   3   PLANARITY :  0.006            348                                  
REMARK   3   DIHEDRAL  : 12.412            771                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 9                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 4 THROUGH 60 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  25.3122 -13.1092   7.3124              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0901 T22:   0.1052                                     
REMARK   3      T33:   0.0987 T12:  -0.0130                                     
REMARK   3      T13:   0.0071 T23:   0.0120                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5691 L22:   1.0980                                     
REMARK   3      L33:   2.4621 L12:   0.0149                                     
REMARK   3      L13:   0.1373 L23:   0.0851                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0103 S12:   0.1060 S13:   0.0480                       
REMARK   3      S21:  -0.1615 S22:  -0.0520 S23:  -0.0664                       
REMARK   3      S31:  -0.1676 S32:   0.1066 S33:   0.0544                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 61 THROUGH 85 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  16.1122 -17.7518   5.8308              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0910 T22:   0.1301                                     
REMARK   3      T33:   0.0985 T12:  -0.0171                                     
REMARK   3      T13:  -0.0072 T23:  -0.0083                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8320 L22:   1.6791                                     
REMARK   3      L33:   2.1414 L12:   0.0511                                     
REMARK   3      L13:  -0.3305 L23:  -0.0078                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0809 S12:   0.1716 S13:  -0.0039                       
REMARK   3      S21:  -0.1767 S22:  -0.0023 S23:   0.2239                       
REMARK   3      S31:   0.0669 S32:  -0.2678 S33:   0.0727                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 86 THROUGH 119 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  21.1167 -24.7159  25.2196              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0979 T22:   0.1097                                     
REMARK   3      T33:   0.1101 T12:  -0.0067                                     
REMARK   3      T13:   0.0078 T23:   0.0050                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7981 L22:   0.4544                                     
REMARK   3      L33:   1.8289 L12:   0.5525                                     
REMARK   3      L13:  -0.6748 L23:  -0.4088                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0133 S12:  -0.0992 S13:  -0.0710                       
REMARK   3      S21:   0.0361 S22:  -0.0373 S23:  -0.0014                       
REMARK   3      S31:   0.1870 S32:   0.0834 S33:   0.0220                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 120 THROUGH 135 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  13.9913   0.3506  25.0576              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2381 T22:   0.1533                                     
REMARK   3      T33:   0.3242 T12:  -0.0206                                     
REMARK   3      T13:  -0.0210 T23:   0.0326                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0445 L22:   4.0296                                     
REMARK   3      L33:   0.0711 L12:   0.0234                                     
REMARK   3      L13:   0.0644 L23:   0.4437                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0733 S12:   0.1059 S13:   0.3864                       
REMARK   3      S21:  -0.7809 S22:   0.1430 S23:   0.6569                       
REMARK   3      S31:  -0.2069 S32:  -0.0334 S33:  -0.0687                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 136 THROUGH 160 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6621  -3.1144  36.1708              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2244 T22:   0.2310                                     
REMARK   3      T33:   0.1938 T12:   0.0119                                     
REMARK   3      T13:   0.0555 T23:  -0.0156                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5934 L22:   4.3811                                     
REMARK   3      L33:   0.9524 L12:  -0.6253                                     
REMARK   3      L13:   0.5601 L23:  -1.8686                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0663 S12:  -0.0701 S13:   0.0584                       
REMARK   3      S21:   0.3185 S22:   0.1186 S23:   0.3974                       
REMARK   3      S31:  -0.1182 S32:  -0.1565 S33:  -0.0572                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 161 THROUGH 182 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  26.6698 -14.8884  29.8377              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1128 T22:   0.1302                                     
REMARK   3      T33:   0.1054 T12:  -0.0219                                     
REMARK   3      T13:  -0.0168 T23:   0.0092                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7745 L22:   0.7114                                     
REMARK   3      L33:   1.6010 L12:   0.2103                                     
REMARK   3      L13:  -0.4252 L23:   0.2111                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0490 S12:  -0.1666 S13:   0.0492                       
REMARK   3      S21:   0.1958 S22:  -0.1233 S23:  -0.1059                       
REMARK   3      S31:   0.0715 S32:   0.1539 S33:   0.0635                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 183 THROUGH 196 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  24.7544   1.0397  31.5392              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2891 T22:   0.1979                                     
REMARK   3      T33:   0.2801 T12:  -0.0269                                     
REMARK   3      T13:  -0.0024 T23:  -0.0433                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5445 L22:   1.9145                                     
REMARK   3      L33:   1.9197 L12:   0.3401                                     
REMARK   3      L13:  -0.4066 L23:  -1.9242                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0442 S12:  -0.1382 S13:   0.1916                       
REMARK   3      S21:   0.4056 S22:   0.0427 S23:   0.0594                       
REMARK   3      S31:  -0.4375 S32:   0.1811 S33:  -0.0444                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 197 THROUGH 218 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  32.2988  -9.2813  28.7885              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1137 T22:   0.1458                                     
REMARK   3      T33:   0.1455 T12:  -0.0240                                     
REMARK   3      T13:  -0.0225 T23:  -0.0088                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2067 L22:   0.8399                                     
REMARK   3      L33:   2.1452 L12:   0.1647                                     
REMARK   3      L13:  -0.4987 L23:   0.1134                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0096 S12:  -0.0945 S13:   0.1379                       
REMARK   3      S21:   0.0933 S22:   0.0092 S23:  -0.1082                       
REMARK   3      S31:  -0.2045 S32:   0.2992 S33:   0.0227                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 219 THROUGH 241 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  24.5979   3.3918  11.4447              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4677 T22:   0.1749                                     
REMARK   3      T33:   0.2472 T12:  -0.0683                                     
REMARK   3      T13:   0.0579 T23:   0.0032                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5157 L22:   2.1263                                     
REMARK   3      L33:   4.7419 L12:   0.3245                                     
REMARK   3      L13:  -0.2056 L23:   0.9060                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2231 S12:  -0.0280 S13:   0.2342                       
REMARK   3      S21:   0.0889 S22:   0.1267 S23:   0.0248                       
REMARK   3      S31:  -1.0253 S32:   0.1988 S33:  -0.2361                       
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 5YVN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 30-NOV-17.                  
REMARK 100 THE DEPOSITION ID IS D_1300005979.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-OCT-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 80                                 
REMARK 200  PH                             : 4.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : NSRRC                              
REMARK 200  BEAMLINE                       : BL13B1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 60978                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.330                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 6.100                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 38.8800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.33                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.35                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: PHASER                                                
REMARK 200 STARTING MODEL: 1EEM                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.72                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.40                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2 M AMMONIUM SULFATE, 100 MM SODIUM      
REMARK 280  ACETATE, PH 4.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 288K    
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       46.68367            
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       93.36733            
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       93.36733            
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       46.68367            
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: 4710 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 21620 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -110.0 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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   2 -0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       46.68367            
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 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   O    HOH A   440     O    HOH A   658              2.13            
REMARK 500   O    HOH A   409     O    HOH A   667              2.15            
REMARK 500   O    HOH A   537     O    HOH A   569              2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    PRO A  73   CD    PRO A  73   N       0.101                       
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    ASN A  58       65.50   -160.50                                   
REMARK 500    GLU A  85      117.27     76.82                                   
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 GSH 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                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ACT A 305                 
DBREF  5YVN A    1   241  UNP    P78417   GSTO1_HUMAN      1    241             
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 CYS 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    GSH  A 301      20                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HET    SO4  A 304       5                                                       
HET    ACT  A 305       4                                                       
HETNAM     GSH GLUTATHIONE                                                      
HETNAM     SO4 SULFATE ION                                                      
HETNAM     ACT ACETATE ION                                                      
FORMUL   2  GSH    C10 H17 N3 O6 S                                              
FORMUL   3  SO4    3(O4 S 2-)                                                   
FORMUL   6  ACT    C2 H3 O2 1-                                                  
FORMUL   7  HOH   *294(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  SER A  121  1                                  16    
HELIX    5 AA5 LYS A  122  PHE A  130  1                                   9    
HELIX    6 AA6 ASN A  135  LYS A  161  1                                  27    
HELIX    7 AA7 SER A  171  ARG A  183  1                                  13    
HELIX    8 AA8 ARG A  183  LYS A  188  1                                   6    
HELIX    9 AA9 LEU A  189  ASP A  194  5                                   6    
HELIX   10 AB1 THR A  196  GLU A  208  1                                  13    
HELIX   11 AB2 ASP A  209  LEU A  216  1                                   8    
HELIX   12 AB3 SER A  218  LEU A  230  1                                  13    
HELIX   13 AB4 GLU A  235  TYR A  239  5                                   5    
SHEET    1 AA1 4 HIS A  49  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  GLU A  76 -1  O  VAL A  74   N  TYR A  27           
SHEET    4 AA1 4 LEU A  82  TYR A  84 -1  O  ILE A  83   N  LEU A  75           
CISPEP   1 VAL A   72    PRO A   73          0         5.84                     
SITE     1 AC1 15 CYS A  32  PHE A  34  LEU A  56  LYS A  59                    
SITE     2 AC1 15 LEU A  71  VAL A  72  PRO A  73  GLU A  85                    
SITE     3 AC1 15 SER A  86  HOH A 444  HOH A 480  HOH A 509                    
SITE     4 AC1 15 HOH A 573  HOH A 590  HOH A 607                               
SITE     1 AC2  8 ARG A  39  HIS A  49  VAL A  51  HOH A 414                    
SITE     2 AC2  8 HOH A 416  HOH A 462  HOH A 553  HOH A 563                    
SITE     1 AC3  5 GLU A  21  GLY A  22  SER A  78  HOH A 404                    
SITE     2 AC3  5 HOH A 405                                                     
SITE     1 AC4  8 ARG A  30  LYS A 136  HOH A 414  HOH A 439                    
SITE     2 AC4  8 HOH A 451  HOH A 462  HOH A 472  HOH A 482                    
SITE     1 AC5  5 GLU A  91  GLN A 113  LEU A 117  LEU A 176                    
SITE     2 AC5  5 HOH A 552                                                     
CRYST1   57.226   57.226  140.051  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      0.017475  0.010089  0.000000        0.00000                         
SCALE2      0.000000  0.020178  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007140        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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