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Database: PDB
Entry: 4ONN
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HEADER    LIGASE                                  28-JAN-14   4ONN              
TITLE     CRYSTAL STRUCTURE OF HUMAN MMS2/UBC13 - BAY 11-7082                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 VARIANT 2;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: DDVIT 1, ENTEROCYTE DIFFERENTIATION-ASSOCIATED FACTOR 1,    
COMPND   5 EDAF-1, ENTEROCYTE DIFFERENTIATION-PROMOTING FACTOR 1, EDPF-1, MMS2  
COMPND   6 HOMOLOG, VITAMIN D3-INDUCIBLE PROTEIN;                               
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 N;                         
COMPND  10 CHAIN: B;                                                            
COMPND  11 SYNONYM: BENDLESS-LIKE UBIQUITIN-CONJUGATING ENZYME, UBC13, UBCH13,  
COMPND  12 UBIQUITIN CARRIER PROTEIN N, UBIQUITIN-PROTEIN LIGASE N;             
COMPND  13 EC: 6.3.2.19;                                                        
COMPND  14 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: MMS2, UBE2V2, UEV2;                                            
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: PGEX6P1;                                  
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: BLU, UBE2N;                                                    
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PGEX6P1                                   
KEYWDS    E2 UBIQUITIN CONJUGATING ENZYME, E1, E3, UBIQUITIN, COVALENT ADDUCT,  
KEYWDS   2 LIGASE                                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.D.HODGE,R.A.EDWARDS,J.N.M.GLOVER                                    
REVDAT   3   22-NOV-17 4ONN    1       REMARK                                   
REVDAT   2   05-AUG-15 4ONN    1       JRNL                                     
REVDAT   1   06-MAY-15 4ONN    0                                                
JRNL        AUTH   C.D.HODGE,R.A.EDWARDS,C.J.MARKIN,D.MCDONALD,M.PULVINO,       
JRNL        AUTH 2 M.S.HUEN,J.ZHAO,L.SPYRACOPOULOS,M.J.HENDZEL,J.N.GLOVER       
JRNL        TITL   COVALENT INHIBITION OF UBC13 AFFECTS UBIQUITIN SIGNALING AND 
JRNL        TITL 2 REVEALS ACTIVE SITE ELEMENTS IMPORTANT FOR TARGETING.        
JRNL        REF    ACS CHEM.BIOL.                V.  10  1718 2015              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   25909880                                                     
JRNL        DOI    10.1021/ACSCHEMBIO.5B00222                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.8.3_1479                                    
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) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.77                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.040                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 47161                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.181                           
REMARK   3   R VALUE            (WORKING SET) : 0.179                           
REMARK   3   FREE R VALUE                     : 0.213                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.310                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2635                            
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 45.7660 -  4.6563    1.00     2998   156  0.1602 0.1596        
REMARK   3     2  4.6563 -  3.6964    1.00     3018   147  0.1491 0.1750        
REMARK   3     3  3.6964 -  3.2293    1.00     3000   146  0.1640 0.1690        
REMARK   3     4  3.2293 -  2.9341    1.00     3007   183  0.1779 0.2514        
REMARK   3     5  2.9341 -  2.7238    1.00     3019   148  0.1818 0.2351        
REMARK   3     6  2.7238 -  2.5632    1.00     2960   183  0.1823 0.2310        
REMARK   3     7  2.5632 -  2.4349    1.00     3005   177  0.1705 0.2316        
REMARK   3     8  2.4349 -  2.3289    1.00     2965   165  0.1775 0.2253        
REMARK   3     9  2.3289 -  2.2392    1.00     2978   178  0.1730 0.1996        
REMARK   3    10  2.2392 -  2.1619    1.00     2974   209  0.1772 0.2017        
REMARK   3    11  2.1619 -  2.0943    1.00     3043   149  0.1752 0.2237        
REMARK   3    12  2.0943 -  2.0345    1.00     2958   137  0.1711 0.2114        
REMARK   3    13  2.0345 -  1.9809    1.00     3010   181  0.1781 0.2326        
REMARK   3    14  1.9809 -  1.9326    1.00     2977   167  0.1836 0.2080        
REMARK   3    15  1.9326 -  1.8887    1.00     3036   138  0.1798 0.2434        
REMARK   3    16  1.8887 -  1.8485    1.00     2988   156  0.1788 0.2447        
REMARK   3    17  1.8485 -  1.8115    1.00     3012   170  0.1907 0.2418        
REMARK   3    18  1.8115 -  1.7773    1.00     2929   194  0.1955 0.2094        
REMARK   3    19  1.7773 -  1.7456    1.00     3006   191  0.1990 0.2629        
REMARK   3    20  1.7456 -  1.7160    1.00     2992   157  0.2175 0.2475        
REMARK   3    21  1.7160 -  1.6883    1.00     2974   189  0.2088 0.2137        
REMARK   3    22  1.6883 -  1.6623    1.00     2977   173  0.2174 0.2659        
REMARK   3    23  1.6623 -  1.6379    1.00     2996   156  0.2281 0.2361        
REMARK   3    24  1.6379 -  1.6148    1.00     3016   167  0.2367 0.2583        
REMARK   3    25  1.6148 -  1.5930    1.00     2969   155  0.2409 0.2748        
REMARK   3    26  1.5930 -  1.5723    1.00     3037   160  0.2533 0.2825        
REMARK   3    27  1.5723 -  1.5526    1.00     2955   171  0.2534 0.2933        
REMARK   3    28  1.5526 -  1.5339    1.00     3023   156  0.2625 0.2777        
REMARK   3    29  1.5339 -  1.5161    1.00     2977   219  0.2828 0.2815        
REMARK   3    30  1.5161 -  1.5000    0.97     2866   151  0.3030 0.3335        
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)     : 0.170            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.520           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 18.67                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.85                          
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      :  0.007           2438                                  
REMARK   3   ANGLE     :  1.144           3314                                  
REMARK   3   CHIRALITY :  0.077            354                                  
REMARK   3   PLANARITY :  0.005            437                                  
REMARK   3   DIHEDRAL  : 13.506            948                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 16                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 6 THROUGH 35 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  22.0957  14.2108  18.7585              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1692 T22:   0.1731                                     
REMARK   3      T33:   0.1787 T12:  -0.0167                                     
REMARK   3      T13:  -0.0177 T23:   0.0086                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9636 L22:   1.8835                                     
REMARK   3      L33:   9.2692 L12:  -0.7410                                     
REMARK   3      L13:   0.2614 L23:   1.5149                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1077 S12:  -0.0240 S13:  -0.1689                       
REMARK   3      S21:   0.3219 S22:  -0.0821 S23:  -0.0748                       
REMARK   3      S31:   0.6161 S32:   0.1375 S33:   0.1753                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 36 THROUGH 61 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  17.6325  19.5016   7.2721              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0922 T22:   0.1251                                     
REMARK   3      T33:   0.1187 T12:  -0.0245                                     
REMARK   3      T13:   0.0185 T23:   0.0274                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.5660 L22:   1.6026                                     
REMARK   3      L33:   5.6938 L12:   0.3180                                     
REMARK   3      L13:   3.0055 L23:   0.6789                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2119 S12:   0.3406 S13:   0.0900                       
REMARK   3      S21:  -0.0890 S22:   0.1304 S23:  -0.1428                       
REMARK   3      S31:  -0.3167 S32:   0.5367 S33:   0.0363                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 62 THROUGH 87 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  11.6131  21.6241  12.5574              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1030 T22:   0.0895                                     
REMARK   3      T33:   0.1248 T12:   0.0136                                     
REMARK   3      T13:  -0.0032 T23:  -0.0127                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7156 L22:   1.8541                                     
REMARK   3      L33:   8.5319 L12:   0.1627                                     
REMARK   3      L13:   1.3917 L23:  -0.2210                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1455 S12:  -0.0374 S13:   0.1605                       
REMARK   3      S21:   0.1954 S22:   0.0446 S23:   0.0396                       
REMARK   3      S31:  -0.4030 S32:   0.1213 S33:   0.1115                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 88 THROUGH 107 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):   2.5337  20.0811   9.5817              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1276 T22:   0.2055                                     
REMARK   3      T33:   0.2064 T12:   0.0343                                     
REMARK   3      T13:   0.0138 T23:   0.0003                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2951 L22:   5.4004                                     
REMARK   3      L33:   6.9527 L12:   0.4640                                     
REMARK   3      L13:   1.4430 L23:  -3.5984                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1578 S12:   0.0032 S13:   0.2266                       
REMARK   3      S21:   0.2670 S22:   0.1906 S23:   0.4614                       
REMARK   3      S31:  -0.3879 S32:  -0.5020 S33:  -0.0853                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 108 THROUGH 127 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  10.1034  10.6987  13.7377              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1300 T22:   0.0926                                     
REMARK   3      T33:   0.1662 T12:   0.0013                                     
REMARK   3      T13:   0.0120 T23:  -0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4475 L22:   2.5521                                     
REMARK   3      L33:   5.5871 L12:   0.2004                                     
REMARK   3      L13:   1.6149 L23:  -0.2011                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0848 S12:   0.0372 S13:  -0.2157                       
REMARK   3      S21:   0.2322 S22:   0.0218 S23:   0.1129                       
REMARK   3      S31:   0.1895 S32:   0.0410 S33:  -0.1100                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 128 THROUGH 145 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8539  19.5265  -1.9516              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1234 T22:   0.1907                                     
REMARK   3      T33:   0.1396 T12:   0.0248                                     
REMARK   3      T13:  -0.0260 T23:  -0.0283                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.4443 L22:   1.4364                                     
REMARK   3      L33:   6.4688 L12:   2.6279                                     
REMARK   3      L13:  -0.5409 L23:  -1.6938                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1638 S12:   0.1891 S13:   0.2494                       
REMARK   3      S21:  -0.1648 S22:   0.1021 S23:   0.1208                       
REMARK   3      S31:  -0.2216 S32:   0.1488 S33:   0.0135                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 2 THROUGH 15 )                    
REMARK   3    ORIGIN FOR THE GROUP (A):  25.4435  11.2278  47.6725              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3953 T22:   0.3969                                     
REMARK   3      T33:   0.4063 T12:  -0.0346                                     
REMARK   3      T13:   0.0282 T23:   0.1389                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.5591 L22:   6.8213                                     
REMARK   3      L33:   6.6840 L12:   0.4151                                     
REMARK   3      L13:  -1.4984 L23:   1.4921                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2388 S12:  -0.5236 S13:   0.2292                       
REMARK   3      S21:   0.0293 S22:  -0.3237 S23:  -0.7467                       
REMARK   3      S31:  -0.3631 S32:   0.8081 S33:   0.0692                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 16 THROUGH 33 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  24.8374  21.9671  44.0742              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4696 T22:   0.3553                                     
REMARK   3      T33:   0.2787 T12:  -0.1120                                     
REMARK   3      T13:   0.0028 T23:   0.0795                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1529 L22:   2.7120                                     
REMARK   3      L33:   0.9897 L12:   3.3262                                     
REMARK   3      L13:   1.3318 L23:   1.1990                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3223 S12:  -0.6508 S13:   0.0176                       
REMARK   3      S21:   0.7879 S22:  -0.3053 S23:   0.1642                       
REMARK   3      S31:  -0.0580 S32:  -0.2733 S33:  -0.0376                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 34 THROUGH 57 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  32.1268  28.5369  36.9899              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2173 T22:   0.1476                                     
REMARK   3      T33:   0.1388 T12:   0.0065                                     
REMARK   3      T13:  -0.0539 T23:   0.0355                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2496 L22:   7.1064                                     
REMARK   3      L33:   1.7811 L12:   4.4474                                     
REMARK   3      L13:  -0.3351 L23:   0.6015                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2808 S12:  -0.1375 S13:   0.0081                       
REMARK   3      S21:   0.5566 S22:  -0.0798 S23:  -0.0674                       
REMARK   3      S31:   0.1076 S32:  -0.0082 S33:  -0.2078                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 58 THROUGH 76 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  29.6536  17.3429  32.5240              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2516 T22:   0.1563                                     
REMARK   3      T33:   0.2341 T12:  -0.0095                                     
REMARK   3      T13:   0.0112 T23:   0.0224                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.9909 L22:   7.2928                                     
REMARK   3      L33:   3.2339 L12:   1.6424                                     
REMARK   3      L13:  -1.6222 L23:  -3.1050                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3587 S12:  -0.0745 S13:  -0.5082                       
REMARK   3      S21:  -0.4030 S22:   0.2823 S23:   0.1746                       
REMARK   3      S31:   0.6211 S32:  -0.2034 S33:   0.0473                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 77 THROUGH 86 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  35.5862  24.6987  24.9342              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1577 T22:   0.1579                                     
REMARK   3      T33:   0.1943 T12:   0.0249                                     
REMARK   3      T13:  -0.0178 T23:  -0.0388                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0145 L22:   5.2384                                     
REMARK   3      L33:   4.3452 L12:   0.9497                                     
REMARK   3      L13:   1.2859 L23:  -0.2310                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0629 S12:   0.4192 S13:  -0.2442                       
REMARK   3      S21:  -0.0998 S22:   0.0951 S23:  -0.3674                       
REMARK   3      S31:   0.3633 S32:   0.0160 S33:  -0.1131                       
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 87 THROUGH 100 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  38.2233  11.5359  34.4827              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4912 T22:   0.5358                                     
REMARK   3      T33:   0.6578 T12:   0.0797                                     
REMARK   3      T13:   0.0941 T23:   0.2614                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1712 L22:   5.1041                                     
REMARK   3      L33:   9.0015 L12:   2.6155                                     
REMARK   3      L13:  -3.0618 L23:  -6.7374                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2729 S12:  -0.5288 S13:  -1.0202                       
REMARK   3      S21:  -0.3107 S22:  -0.3546 S23:  -0.8405                       
REMARK   3      S31:   0.9861 S32:   0.9180 S33:   0.6747                       
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 101 THROUGH 113 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  37.9148  21.5968  39.7582              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2354 T22:   0.3379                                     
REMARK   3      T33:   0.2923 T12:   0.0299                                     
REMARK   3      T13:  -0.0375 T23:   0.1228                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0573 L22:   7.0810                                     
REMARK   3      L33:   8.1115 L12:   4.7637                                     
REMARK   3      L13:  -5.1519 L23:  -6.4315                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0535 S12:  -1.2174 S13:  -0.9418                       
REMARK   3      S21:   0.4853 S22:  -0.3866 S23:  -0.6089                       
REMARK   3      S31:  -0.0855 S32:   0.2751 S33:   0.3946                       
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 114 THROUGH 123 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.1736  22.9393  24.5733              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2591 T22:   0.3116                                     
REMARK   3      T33:   0.4314 T12:   0.0294                                     
REMARK   3      T13:   0.0189 T23:  -0.0760                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5324 L22:   3.5431                                     
REMARK   3      L33:   7.0944 L12:   0.8664                                     
REMARK   3      L13:   0.3984 L23:   4.8316                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0336 S12:   0.2195 S13:  -0.3937                       
REMARK   3      S21:   0.0106 S22:  -0.0239 S23:  -0.3672                       
REMARK   3      S31:   0.3185 S32:  -0.2773 S33:   0.0300                       
REMARK   3   TLS GROUP : 15                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 124 THROUGH 132 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  46.7226  31.3172  21.0783              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3949 T22:   0.3552                                     
REMARK   3      T33:   0.5772 T12:   0.1065                                     
REMARK   3      T13:   0.1868 T23:  -0.0152                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4812 L22:   7.3166                                     
REMARK   3      L33:   7.1670 L12:   3.9177                                     
REMARK   3      L13:   3.9377 L23:   1.6314                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.5921 S12:   1.3176 S13:   0.1698                       
REMARK   3      S21:  -1.3922 S22:  -0.1681 S23:  -0.6900                       
REMARK   3      S31:  -0.4042 S32:   0.5119 S33:  -0.3896                       
REMARK   3   TLS GROUP : 16                                                     
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 133 THROUGH 150 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  37.9814  38.8858  28.3274              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1848 T22:   0.1147                                     
REMARK   3      T33:   0.1633 T12:   0.0123                                     
REMARK   3      T13:  -0.0052 T23:   0.0003                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0011 L22:   8.2280                                     
REMARK   3      L33:   6.7003 L12:  -1.1681                                     
REMARK   3      L13:  -0.8540 L23:   0.2429                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1397 S12:  -0.3470 S13:   0.1103                       
REMARK   3      S21:  -0.0104 S22:   0.0919 S23:  -0.3788                       
REMARK   3      S31:  -0.2027 S32:   0.1147 S33:  -0.2231                       
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 4ONN COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-FEB-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000084720.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 07-SEP-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 105                                
REMARK 200  PH                             : 7.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CLSI                               
REMARK 200  BEAMLINE                       : 08B1-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97947                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX300HE                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 47161                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : 0.04400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.56000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.39                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.17                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM SODIUM CITRATE, 15% PEG 8000,     
REMARK 280  PH 7.4, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       22.36500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       45.76550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.26650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       45.76550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.36500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.26650            
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: 2270 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15000 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A    -7                                                      
REMARK 465     PRO A    -6                                                      
REMARK 465     LEU A    -5                                                      
REMARK 465     GLY A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     PRO A    -2                                                      
REMARK 465     GLU A    -1                                                      
REMARK 465     PHE A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     VAL A     3                                                      
REMARK 465     SER A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     PRO B    -6                                                      
REMARK 465     LEU B    -5                                                      
REMARK 465     GLY B    -4                                                      
REMARK 465     SER B    -3                                                      
REMARK 465     PRO B    -2                                                      
REMARK 465     GLU B    -1                                                      
REMARK 465     PHE B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ASN B   151                                                      
REMARK 465     ILE B   152                                                      
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    LYS B  92      -95.43   -144.10                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 THE COMPOUND BY1 LOSES THE 4-METHYLBENZENE-SULFINIC ACID GROUP ON    
REMARK 600 INERACTING WITH UBC13 AND THE REMAINING PART OF BY1 FORMS A          
REMARK 600 COVALENT BOND WITH THE SG ATOM OF CYS B87                            
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BY1 B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL B 202                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4ONL   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4ONM   RELATED DB: PDB                                   
DBREF  4ONN A    1   145  UNP    Q15819   UB2V2_HUMAN      1    145             
DBREF  4ONN B    1   152  UNP    P61088   UBE2N_HUMAN      1    152             
SEQADV 4ONN GLY A   -7  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN PRO A   -6  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN LEU A   -5  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN GLY A   -4  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN SER A   -3  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN PRO A   -2  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN GLU A   -1  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN PHE A    0  UNP  Q15819              EXPRESSION TAG                 
SEQADV 4ONN GLY B   -7  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN PRO B   -6  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN LEU B   -5  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN GLY B   -4  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN SER B   -3  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN PRO B   -2  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN GLU B   -1  UNP  P61088              EXPRESSION TAG                 
SEQADV 4ONN PHE B    0  UNP  P61088              EXPRESSION TAG                 
SEQRES   1 A  153  GLY PRO LEU GLY SER PRO GLU PHE MET ALA VAL SER THR          
SEQRES   2 A  153  GLY VAL LYS VAL PRO ARG ASN PHE ARG LEU LEU GLU GLU          
SEQRES   3 A  153  LEU GLU GLU GLY GLN LYS GLY VAL GLY ASP GLY THR VAL          
SEQRES   4 A  153  SER TRP GLY LEU GLU ASP ASP GLU ASP MET THR LEU THR          
SEQRES   5 A  153  ARG TRP THR GLY MET ILE ILE GLY PRO PRO ARG THR ASN          
SEQRES   6 A  153  TYR GLU ASN ARG ILE TYR SER LEU LYS VAL GLU CYS GLY          
SEQRES   7 A  153  PRO LYS TYR PRO GLU ALA PRO PRO SER VAL ARG PHE VAL          
SEQRES   8 A  153  THR LYS ILE ASN MET ASN GLY ILE ASN ASN SER SER GLY          
SEQRES   9 A  153  MET VAL ASP ALA ARG SER ILE PRO VAL LEU ALA LYS TRP          
SEQRES  10 A  153  GLN ASN SER TYR SER ILE LYS VAL VAL LEU GLN GLU LEU          
SEQRES  11 A  153  ARG ARG LEU MET MET SER LYS GLU ASN MET LYS LEU PRO          
SEQRES  12 A  153  GLN PRO PRO GLU GLY GLN THR TYR ASN ASN                      
SEQRES   1 B  160  GLY PRO LEU GLY SER PRO GLU PHE MET ALA GLY LEU PRO          
SEQRES   2 B  160  ARG ARG ILE ILE LYS GLU THR GLN ARG LEU LEU ALA GLU          
SEQRES   3 B  160  PRO VAL PRO GLY ILE LYS ALA GLU PRO ASP GLU SER ASN          
SEQRES   4 B  160  ALA ARG TYR PHE HIS VAL VAL ILE ALA GLY PRO GLN ASP          
SEQRES   5 B  160  SER PRO PHE GLU GLY GLY THR PHE LYS LEU GLU LEU PHE          
SEQRES   6 B  160  LEU PRO GLU GLU TYR PRO MET ALA ALA PRO LYS VAL ARG          
SEQRES   7 B  160  PHE MET THR LYS ILE TYR HIS PRO ASN VAL ASP LYS LEU          
SEQRES   8 B  160  GLY ARG ILE CYS LEU ASP ILE LEU LYS ASP LYS TRP SER          
SEQRES   9 B  160  PRO ALA LEU GLN ILE ARG THR VAL LEU LEU SER ILE GLN          
SEQRES  10 B  160  ALA LEU LEU SER ALA PRO ASN PRO ASP ASP PRO LEU ALA          
SEQRES  11 B  160  ASN ASP VAL ALA GLU GLN TRP LYS THR ASN GLU ALA GLN          
SEQRES  12 B  160  ALA ILE GLU THR ALA ARG ALA TRP THR ARG LEU TYR ALA          
SEQRES  13 B  160  MET ASN ASN ILE                                              
HET    GOL  A 201       6                                                       
HET    GOL  A 202       6                                                       
HET    BY1  B 201       4                                                       
HET    GOL  B 202       6                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     BY1 3-[(4-METHYLPHENYL)SULFONYL]PROP-2-ENENITRILE                    
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
HETSYN     BY1 BAY 11-7082                                                      
FORMUL   3  GOL    3(C3 H8 O3)                                                  
FORMUL   5  BY1    C10 H9 N O2 S                                                
FORMUL   7  HOH   *183(H2 O)                                                    
HELIX    1   1 PRO A   10  GLY A   25  1                                  16    
HELIX    2   2 ASP A   99  SER A  102  5                                   4    
HELIX    3   3 ILE A  103  LYS A  108  1                                   6    
HELIX    4   4 SER A  114  MET A  126  1                                  13    
HELIX    5   5 PRO B    5  GLU B   18  1                                  14    
HELIX    6   6 LEU B   88  LYS B   92  5                                   5    
HELIX    7   7 GLN B  100  ALA B  114  1                                  15    
HELIX    8   8 VAL B  125  ASN B  132  1                                   8    
HELIX    9   9 ASN B  132  ALA B  148  1                                  17    
SHEET    1   A 4 VAL A  31  LEU A  35  0                                        
SHEET    2   A 4 ARG A  45  ILE A  51 -1  O  THR A  47   N  GLY A  34           
SHEET    3   A 4 ILE A  62  GLU A  68 -1  O  TYR A  63   N  ILE A  50           
SHEET    4   A 4 SER A  79  PHE A  82 -1  O  SER A  79   N  GLU A  68           
SHEET    1   B 4 ILE B  23  PRO B  27  0                                        
SHEET    2   B 4 TYR B  34  ALA B  40 -1  O  HIS B  36   N  GLU B  26           
SHEET    3   B 4 THR B  51  PHE B  57 -1  O  LEU B  56   N  PHE B  35           
SHEET    4   B 4 LYS B  68  PHE B  71 -1  O  LYS B  68   N  PHE B  57           
LINK         SG  CYS B  87                 C12 BY1 B 201     1555   1555  1.75  
CISPEP   1 TYR A   73    PRO A   74          0         1.24                     
CISPEP   2 TYR B   62    PRO B   63          0         7.80                     
SITE     1 AC1  4 ASN A  60  GLY A  90  ILE A  91  ASN A  93                    
SITE     1 AC2  6 ASN A  89  SER A 102  ILE A 103  PRO A 104                    
SITE     2 AC2  6 GLU A 130  ASN A 131                                          
SITE     1 AC3 10 PRO B  78  ASN B  79  VAL B  80  ASP B  81                    
SITE     2 AC3 10 CYS B  87  LEU B 121  ASN B 123  HOH B 301                    
SITE     3 AC3 10 HOH B 302  HOH B 319                                          
SITE     1 AC4  5 LYS B  68  VAL B  69  ARG B  85  ILE B  86                    
SITE     2 AC4  5 HOH B 320                                                     
CRYST1   44.730   74.533   91.531  90.00  90.00  90.00 P 21 21 21    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      0.022356  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013417  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010925        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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