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Database: PDB
Entry: 3EIN
LinkDB: 3EIN
Original site: 3EIN 
HEADER    TRANSFERASE                             17-SEP-08   3EIN              
TITLE     DELTA CLASS GST                                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUTATHIONE S-TRANSFERASE 1-1;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: GST CLASS-THETA;                                            
COMPND   5 EC: 2.5.1.18;                                                        
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER;                        
SOURCE   3 ORGANISM_COMMON: FRUIT FLY;                                          
SOURCE   4 ORGANISM_TAXID: 7227;                                                
SOURCE   5 GENE: GSTD1, GST, GST1, CG10045;                                     
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: PET30A(+)                                 
KEYWDS    GLUTATHIONE S-TRANSFERASE, GLUTATHIONE, DELTA-CLASS GST, TRANSFERASE  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.C.FEIL                                                              
REVDAT   2   21-DEC-11 3EIN    1       HETATM HETNAM VERSN                      
REVDAT   1   01-SEP-09 3EIN    0                                                
JRNL        AUTH   S.C.FEIL,W.Y.LOW,H.L.NG,J.PYKE,P.GOOLEY,M.W.PARKER,C.ROBIN,  
JRNL        AUTH 2 M.MCCONVILLE,P.BATTERHAM                                     
JRNL        TITL   PROBING INSECT DETOXIFICATION SYSTEMS                        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.13 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.2.0019                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.13                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 31.61                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 66014                          
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) : 0.141                           
REMARK   3   R VALUE            (WORKING SET) : 0.140                           
REMARK   3   FREE R VALUE                     : 0.157                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 3504                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.13                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.16                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 4131                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 83.59                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2440                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 219                          
REMARK   3   BIN FREE R VALUE                    : 0.3150                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1672                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 20                                      
REMARK   3   SOLVENT ATOMS            : 258                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 13.94                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.22000                                              
REMARK   3    B22 (A**2) : -0.35000                                             
REMARK   3    B33 (A**2) : 0.09000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.03000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.033         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.032         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.018         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 0.803         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.978                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.975                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1823 ; 0.008 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  1253 ; 0.008 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2490 ; 1.267 ; 1.963       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3068 ; 0.950 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   231 ; 5.313 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    85 ;37.803 ;24.235       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   307 ;11.242 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;16.539 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   265 ; 0.248 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2039 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):   392 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):   419 ; 0.216 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  1282 ; 0.171 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):   920 ; 0.195 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):   838 ; 0.085 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):   175 ; 0.109 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):    17 ; 0.192 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    51 ; 0.197 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):    29 ; 0.130 ; 0.200       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1419 ; 2.270 ; 2.000       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   426 ; 1.519 ; 2.000       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1751 ; 2.627 ; 3.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   921 ; 2.702 ; 2.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   727 ; 3.400 ; 3.000       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  3966 ; 1.546 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):   264 ;10.238 ; 3.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  3015 ; 6.547 ; 3.000       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 3EIN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 19-SEP-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB049370.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-FEB-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 14-BM-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : BENT CONICAL SI MIRRORS            
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 69523                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.130                              
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     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.04800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.13                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.17                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.19600                            
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 38.10                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25%(W/V) PEG3350, 0.2M NACL, 100MM       
REMARK 280  HEPES, PH8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 294K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       35.88750            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       31.60600            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       35.88750            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       31.60600            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 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: 3980 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 17900 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -33.2 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        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     GLU A   209                                                      
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  65      106.32     75.18                                   
REMARK 500    TYR A  84       77.31   -157.66                                   
REMARK 500    ALA A 149       50.16   -154.94                                   
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 210                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1PN9   RELATED DB: PDB                                   
REMARK 900 GST FROM ANOPHELES GAMBIAE                                           
REMARK 900 RELATED ID: 1JLV   RELATED DB: PDB                                   
REMARK 900 GST FROM ANOPHELES DIRUS SPECIES                                     
REMARK 900 RELATED ID: 1R5A   RELATED DB: PDB                                   
REMARK 900 GST FROM ANOPHELES CRACENS                                           
DBREF  3EIN A    1   209  UNP    P20432   GSTT1_DROME      1    209             
SEQRES   1 A  209  MET VAL ASP PHE TYR TYR LEU PRO GLY SER SER PRO CYS          
SEQRES   2 A  209  ARG SER VAL ILE MET THR ALA LYS ALA VAL GLY VAL GLU          
SEQRES   3 A  209  LEU ASN LYS LYS LEU LEU ASN LEU GLN ALA GLY GLU HIS          
SEQRES   4 A  209  LEU LYS PRO GLU PHE LEU LYS ILE ASN PRO GLN HIS THR          
SEQRES   5 A  209  ILE PRO THR LEU VAL ASP ASN GLY PHE ALA LEU TRP GLU          
SEQRES   6 A  209  SER ARG ALA ILE GLN VAL TYR LEU VAL GLU LYS TYR GLY          
SEQRES   7 A  209  LYS THR ASP SER LEU TYR PRO LYS CYS PRO LYS LYS ARG          
SEQRES   8 A  209  ALA VAL ILE ASN GLN ARG LEU TYR PHE ASP MET GLY THR          
SEQRES   9 A  209  LEU TYR GLN SER PHE ALA ASN TYR TYR TYR PRO GLN VAL          
SEQRES  10 A  209  PHE ALA LYS ALA PRO ALA ASP PRO GLU ALA PHE LYS LYS          
SEQRES  11 A  209  ILE GLU ALA ALA PHE GLU PHE LEU ASN THR PHE LEU GLU          
SEQRES  12 A  209  GLY GLN ASP TYR ALA ALA GLY ASP SER LEU THR VAL ALA          
SEQRES  13 A  209  ASP ILE ALA LEU VAL ALA THR VAL SER THR PHE GLU VAL          
SEQRES  14 A  209  ALA LYS PHE GLU ILE SER LYS TYR ALA ASN VAL ASN ARG          
SEQRES  15 A  209  TRP TYR GLU ASN ALA LYS LYS VAL THR PRO GLY TRP GLU          
SEQRES  16 A  209  GLU ASN TRP ALA GLY CYS LEU GLU PHE LYS LYS TYR PHE          
SEQRES  17 A  209  GLU                                                          
HET    GSH  A 210      20                                                       
HETNAM     GSH GLUTATHIONE                                                      
FORMUL   2  GSH    C10 H17 N3 O6 S                                              
FORMUL   3  HOH   *258(H2 O)                                                    
HELIX    1   1 SER A   10  GLY A   24  1                                  15    
HELIX    2   2 ASN A   33  LEU A   40  5                                   8    
HELIX    3   3 LYS A   41  LYS A   46  1                                   6    
HELIX    4   4 GLU A   65  GLY A   78  1                                  14    
HELIX    5   5 CYS A   87  THR A  104  1                                  18    
HELIX    6   6 THR A  104  LYS A  120  1                                  17    
HELIX    7   7 ASP A  124  LEU A  142  1                                  19    
HELIX    8   8 THR A  154  ALA A  170  1                                  17    
HELIX    9   9 GLU A  173  LYS A  176  5                                   4    
HELIX   10  10 TYR A  177  THR A  191  1                                  15    
HELIX   11  11 GLY A  193  LYS A  205  1                                  13    
HELIX   12  12 LYS A  206  PHE A  208  5                                   3    
SHEET    1   A 4 ASN A  28  LEU A  31  0                                        
SHEET    2   A 4 ASP A   3  TYR A   6  1  N  PHE A   4   O  LYS A  30           
SHEET    3   A 4 THR A  55  ASP A  58 -1  O  THR A  55   N  TYR A   5           
SHEET    4   A 4 PHE A  61  TRP A  64 -1  O  LEU A  63   N  LEU A  56           
CISPEP   1 ILE A   53    PRO A   54          0         1.72                     
SITE     1 AC1 18 SER A  10  PRO A  12  HIS A  39  HIS A  51                    
SITE     2 AC1 18 THR A  52  ILE A  53  PRO A  54  GLU A  65                    
SITE     3 AC1 18 SER A  66  ARG A  67  MET A 102  HOH A 212                    
SITE     4 AC1 18 HOH A 220  HOH A 221  HOH A 226  HOH A 354                    
SITE     5 AC1 18 HOH A 365  HOH A 466                                          
CRYST1   71.775   63.212   54.513  90.00 129.84  90.00 C 1 2 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      0.013932  0.000000  0.011623        0.00000                         
SCALE2      0.000000  0.015820  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.023890        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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