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Database: PDB
Entry: 5F6E
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Original site: 5F6E 
HEADER    LIGASE                                  05-DEC-15   5F6E              
TITLE     CRYSTAL STRUCTURE OF HUMAN UBC9 (K48A/K49A/E54A)                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SUMO-CONJUGATING ENZYME UBC9;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SUMO-PROTEIN LIGASE,UBIQUITIN CARRIER PROTEIN 9,UBIQUITIN   
COMPND   5 CARRIER PROTEIN I,UBIQUITIN-CONJUGATING ENZYME E2 I,UBIQUITIN-PROTEIN
COMPND   6 LIGASE I,P18;                                                        
COMPND   7 EC: 6.3.2.-;                                                         
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 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: UBE2I, UBC9, UBCE9;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PDN2405                                   
KEYWDS    UBC9, SUMOYLATION, DRUG DISCOVERY, LIGASE                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    G.T.LOUNTOS,W.M.HEWITT,Z.ZLOTKOWSKI,S.DAHLHAUSER,L.B.SAUNDERS,        
AUTHOR   2 D.NEEDLE,J.E.TROPEA,C.ZHAN,G.WEI,B.MA,R.NUSSINOV,J.S.JR.SCHNEEKLOTH, 
AUTHOR   3 D.S.WAUGH                                                            
REVDAT   2   04-MAY-16 5F6E    1       JRNL                                     
REVDAT   1   27-APR-16 5F6E    0                                                
JRNL        AUTH   W.M.HEWITT,G.T.LOUNTOS,K.ZLOTKOWSKI,S.D.DAHLHAUSER,          
JRNL        AUTH 2 L.B.SAUNDERS,D.NEEDLE,J.E.TROPEA,C.ZHAN,G.WEI,B.MA,          
JRNL        AUTH 3 R.NUSSINOV,D.S.WAUGH,J.S.SCHNEEKLOTH                         
JRNL        TITL   INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO E2       
JRNL        TITL 2 ENZYME UBC9.                                                 
JRNL        REF    ANGEW.CHEM.INT.ED.ENGL.       V.  55  5703 2016              
JRNL        REFN                   ESSN 1521-3773                               
JRNL        PMID   27038327                                                     
JRNL        DOI    10.1002/ANIE.201511351                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.12 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.2_1309                                    
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) : 1.12                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 22.41                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 91.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 67852                          
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) : 0.154                           
REMARK   3   FREE R VALUE                     : 0.170                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 2.950                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2004                            
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 22.4116 -  2.6978    0.94     4988   154  0.1705 0.1656        
REMARK   3     2  2.6978 -  2.1419    1.00     5194   159  0.1703 0.1931        
REMARK   3     3  2.1419 -  1.8713    0.99     5118   162  0.1488 0.1901        
REMARK   3     4  1.8713 -  1.7002    1.00     5165   150  0.1445 0.1576        
REMARK   3     5  1.7002 -  1.5784    1.00     5148   160  0.1238 0.1499        
REMARK   3     6  1.5784 -  1.4854    1.00     5127   161  0.1167 0.1177        
REMARK   3     7  1.4854 -  1.4110    1.00     5120   149  0.1160 0.1443        
REMARK   3     8  1.4110 -  1.3496    1.00     5122   152  0.1233 0.1471        
REMARK   3     9  1.3496 -  1.2976    0.99     5100   164  0.1287 0.1668        
REMARK   3    10  1.2976 -  1.2529    0.97     4996   151  0.1422 0.2036        
REMARK   3    11  1.2529 -  1.2137    0.90     4579   133  0.1568 0.1688        
REMARK   3    12  1.2137 -  1.1790    0.79     4063   114  0.1559 0.1711        
REMARK   3    13  1.1790 -  1.1480    0.67     3395   111  0.1600 0.2048        
REMARK   3    14  1.1480 -  1.1199    0.53     2733    84  0.1857 0.1703        
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)     : 0.090            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.580           
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      :  0.005           1655                                  
REMARK   3   ANGLE     :  1.151           2294                                  
REMARK   3   CHIRALITY :  0.079            229                                  
REMARK   3   PLANARITY :  0.007            321                                  
REMARK   3   DIHEDRAL  : 11.226            670                                  
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 5F6E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-DEC-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000216007.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-DEC-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 22-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 67889                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.120                              
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     (%) : 91.4                               
REMARK 200  DATA REDUNDANCY                : 4.800                              
REMARK 200  R MERGE                    (I) : 0.04000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 103.8000                           
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.12                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.14                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 51.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.31900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.100                              
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: 1U9B                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.28                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.75                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M TRIS PH 8.5, 8% (W/V)               
REMARK 280  POLYETHYLENE GLYCOL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE     
REMARK 280  294K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       17.76850            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   158                                                      
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   456     O    HOH A   570              2.17            
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    ASP A  19      112.27   -160.02                                   
REMARK 500    ASP A  19      111.48   -160.02                                   
REMARK 500    HIS A  83      141.71   -171.49                                   
REMARK 500    LYS A 101     -108.38   -114.57                                   
REMARK 500    ASP A 127       79.93   -119.26                                   
REMARK 500    ASN A 140       93.94   -160.30                                   
REMARK 500    ASN A 140       93.09   -160.30                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 583        DISTANCE =  5.90 ANGSTROMS                       
REMARK 525    HOH A 584        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH A 585        DISTANCE =  6.32 ANGSTROMS                       
REMARK 525    HOH A 586        DISTANCE =  6.41 ANGSTROMS                       
REMARK 525    HOH A 587        DISTANCE =  6.52 ANGSTROMS                       
REMARK 525    HOH A 588        DISTANCE =  6.68 ANGSTROMS                       
REMARK 525    HOH A 589        DISTANCE =  6.88 ANGSTROMS                       
REMARK 525    HOH A 590        DISTANCE =  7.07 ANGSTROMS                       
REMARK 525    HOH A 591        DISTANCE =  8.20 ANGSTROMS                       
REMARK 525    HOH A 592        DISTANCE = 10.19 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5F6D   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5F6U   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5F6V   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5F6W   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5F6X   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5F6Y   RELATED DB: PDB                                   
DBREF  5F6E A    2   158  UNP    P63279   UBC9_HUMAN       2    158             
SEQADV 5F6E ALA A   48  UNP  P63279    LYS    48 ENGINEERED MUTATION            
SEQADV 5F6E ALA A   49  UNP  P63279    LYS    49 ENGINEERED MUTATION            
SEQADV 5F6E ALA A   54  UNP  P63279    GLU    54 ENGINEERED MUTATION            
SEQRES   1 A  157  SER GLY ILE ALA LEU SER ARG LEU ALA GLN GLU ARG LYS          
SEQRES   2 A  157  ALA TRP ARG LYS ASP HIS PRO PHE GLY PHE VAL ALA VAL          
SEQRES   3 A  157  PRO THR LYS ASN PRO ASP GLY THR MET ASN LEU MET ASN          
SEQRES   4 A  157  TRP GLU CYS ALA ILE PRO GLY ALA ALA GLY THR PRO TRP          
SEQRES   5 A  157  ALA GLY GLY LEU PHE LYS LEU ARG MET LEU PHE LYS ASP          
SEQRES   6 A  157  ASP TYR PRO SER SER PRO PRO LYS CYS LYS PHE GLU PRO          
SEQRES   7 A  157  PRO LEU PHE HIS PRO ASN VAL TYR PRO SER GLY THR VAL          
SEQRES   8 A  157  CYS LEU SER ILE LEU GLU GLU ASP LYS ASP TRP ARG PRO          
SEQRES   9 A  157  ALA ILE THR ILE LYS GLN ILE LEU LEU GLY ILE GLN GLU          
SEQRES  10 A  157  LEU LEU ASN GLU PRO ASN ILE GLN ASP PRO ALA GLN ALA          
SEQRES  11 A  157  GLU ALA TYR THR ILE TYR CYS GLN ASN ARG VAL GLU TYR          
SEQRES  12 A  157  GLU LYS ARG VAL ARG ALA GLN ALA LYS LYS PHE ALA PRO          
SEQRES  13 A  157  SER                                                          
HET    EDO  A 201       4                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  EDO    C2 H6 O2                                                     
FORMUL   3  HOH   *292(H2 O)                                                    
HELIX    1 AA1 SER A    2  ASP A   19  1                                  18    
HELIX    2 AA2 LEU A   94  GLU A   98  5                                   5    
HELIX    3 AA3 THR A  108  GLU A  122  1                                  15    
HELIX    4 AA4 GLN A  130  ASN A  140  1                                  11    
HELIX    5 AA5 ASN A  140  PHE A  155  1                                  16    
SHEET    1 AA1 4 VAL A  25  LYS A  30  0                                        
SHEET    2 AA1 4 MET A  36  PRO A  46 -1  O  ASN A  37   N  THR A  29           
SHEET    3 AA1 4 LEU A  57  LEU A  63 -1  O  LEU A  60   N  CYS A  43           
SHEET    4 AA1 4 LYS A  74  PHE A  77 -1  O  LYS A  76   N  ARG A  61           
CISPEP   1 TYR A   68    PRO A   69          0         6.30                     
CISPEP   2 GLU A   78    PRO A   79          0         1.99                     
CISPEP   3 GLU A   78    PRO A   79          0        -0.01                     
SITE     1 AC1  6 VAL A  92  CYS A  93  LEU A  94  LEU A  97                    
SITE     2 AC1  6 GLU A  98  HOH A 304                                          
CRYST1   50.873   35.537   58.151  90.00 112.16  90.00 P 1 21 1      2          
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      0.019657  0.000000  0.008007        0.00000                         
SCALE2      0.000000  0.028140  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018569        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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