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Database: PDB
Entry: 2E2W
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Original site: 2E2W 
HEADER    LIGASE                                  17-NOV-06   2E2W              
TITLE     SOLUTION STRUCTURE OF THE FIRST BRCT DOMAIN OF HUMAN DNA              
TITLE    2 LIGASE IV                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DNA LIGASE 4;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BRCT DOMAIN;                                               
COMPND   5 SYNONYM: DNA LIGASE IV, POLYDEOXYRIBONUCLEOTIDE SYNTHASE             
COMPND   6 [ATP] 4;                                                             
COMPND   7 EC: 6.5.1.1;                                                         
COMPND   8 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: LIG4;                                                          
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   7 EXPRESSION_SYSTEM_PLASMID: P060731-14;                               
SOURCE   8 OTHER_DETAILS: CELL-FREE PROTEIN SYNTHESIS                           
KEYWDS    3LAYERS A/B/A, PARALLEL BETA-SHEET OF 4 STRANDS, XRCC4, NON-          
KEYWDS   2 HOMOLOGOUS END JOINTING, V(D)J RECOMBINATION, STRUCTURAL             
KEYWDS   3 GENOMICS, NPPSFA, NATIONAL PROJECT ON PROTEIN STRUCTURAL             
KEYWDS   4 AND FUNCTIONAL ANALYSES, RIKEN STRUCTURAL                            
KEYWDS   5 GENOMICS/PROTEOMICS INITIATIVE, RSGI, LIGASE                         
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    T.NAGASHIMA,F.HAYASHI,S.YOKOYAMA,RIKEN STRUCTURAL                     
AUTHOR   2 GENOMICS/PROTEOMICS INITIATIVE (RSGI)                                
REVDAT   2   24-FEB-09 2E2W    1       VERSN                                    
REVDAT   1   05-DEC-06 2E2W    0                                                
JRNL        AUTH   T.NAGASHIMA,F.HAYASHI,S.YOKOYAMA                             
JRNL        TITL   SOLUTION STRUCTURE OF THE FIRST BRCT DOMAIN OF               
JRNL        TITL 2 HUMAN DNA LIGASE IV                                          
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA 2.0.17                                         
REMARK   3   AUTHORS     : GUNTERT, P.                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2E2W COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 21-NOV-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB026156.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 120MM                              
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.23MM UNIFORMLY 13C AND 15N       
REMARK 210                                   LABELLED PROTEIN; 20MM             
REMARK 210                                   TRISHCL, 100MM NACL, 1MM DTT,      
REMARK 210                                   0.02% NAN3, 10% D2O, 90% H2O       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : VNMR 6.1C, NMRPIPE 20020425,       
REMARK 210                                   NMRVIEW 5.0.4, KUJIRA 0.9816,      
REMARK 210                                   CYANA 2.0.17                       
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY,TARGET FUNCTION             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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  1 PRO A  30       17.27    -69.74                                   
REMARK 500  1 ASP A  50       44.29   -109.70                                   
REMARK 500  1 CYS A 101      161.00    -42.87                                   
REMARK 500  2 PRO A  28     -179.26    -69.75                                   
REMARK 500  2 PRO A  30        8.02    -69.82                                   
REMARK 500  2 ASP A  50       44.24   -109.25                                   
REMARK 500  2 TRP A  79      -35.99    -39.16                                   
REMARK 500  3 SER A   3      107.98    -54.06                                   
REMARK 500  3 SER A   5      149.15    -38.20                                   
REMARK 500  3 PRO A  28     -178.46    -69.79                                   
REMARK 500  3 PRO A  30        6.64    -69.77                                   
REMARK 500  3 ASP A  50       42.31   -104.55                                   
REMARK 500  3 TRP A  79      -39.05    -39.24                                   
REMARK 500  3 CYS A 101      159.12    -49.07                                   
REMARK 500  4 SER A   5      135.24   -171.39                                   
REMARK 500  4 PRO A  28     -178.78    -69.76                                   
REMARK 500  4 PRO A  30        8.46    -69.79                                   
REMARK 500  4 ASP A  50       42.12   -104.26                                   
REMARK 500  4 PRO A  77        2.85    -69.71                                   
REMARK 500  4 PRO A  91     -164.33    -69.78                                   
REMARK 500  4 CYS A 101      162.91    -44.00                                   
REMARK 500  5 SER A   5       94.99    -44.36                                   
REMARK 500  5 PRO A  30       15.03    -69.80                                   
REMARK 500  5 ASP A  50       43.68   -107.16                                   
REMARK 500  5 LYS A  71      -53.31   -120.75                                   
REMARK 500  5 PRO A  77        0.55    -69.74                                   
REMARK 500  5 PRO A  91     -175.80    -69.78                                   
REMARK 500  5 CYS A 101      161.40    -48.56                                   
REMARK 500  6 PRO A  30       14.73    -69.72                                   
REMARK 500  6 ASP A  50       44.98   -109.94                                   
REMARK 500  6 ASN A  70       44.71     35.98                                   
REMARK 500  6 HIS A  99      105.03   -163.34                                   
REMARK 500  7 PRO A  30       15.57    -69.76                                   
REMARK 500  7 PHE A  89      101.57    -48.97                                   
REMARK 500  7 CYS A 101      159.26    -44.59                                   
REMARK 500  8 ASP A  15       33.59     71.82                                   
REMARK 500  8 PRO A  30       17.03    -69.70                                   
REMARK 500  8 ASP A  50       43.22   -107.73                                   
REMARK 500  8 TYR A  52      -64.15    -91.50                                   
REMARK 500  8 LYS A  87       43.78     37.82                                   
REMARK 500  8 PRO A  91     -178.28    -69.82                                   
REMARK 500  8 CYS A 101      160.61    -44.53                                   
REMARK 500  9 SER A   2      147.80   -172.78                                   
REMARK 500  9 ASN A  11       48.11   -102.11                                   
REMARK 500  9 ASP A  15       31.89     72.70                                   
REMARK 500  9 PRO A  30       18.16    -69.72                                   
REMARK 500  9 ASP A  50       42.60   -103.94                                   
REMARK 500  9 GLU A  59       91.72    -60.39                                   
REMARK 500  9 MET A 100     -174.88    -52.87                                   
REMARK 500 10 ASN A  11       37.87    -85.09                                   
REMARK 500 10 PRO A  30       17.79    -69.79                                   
REMARK 500 10 ASP A  50       38.70    -98.80                                   
REMARK 500 10 PHE A  89       97.84    -66.43                                   
REMARK 500 10 LYS A 105      -33.99    -33.85                                   
REMARK 500 11 PRO A  30       17.32    -69.75                                   
REMARK 500 11 ASP A  50       40.37   -101.90                                   
REMARK 500 11 LYS A  87       41.49     39.85                                   
REMARK 500 11 CYS A 101      160.87    -40.09                                   
REMARK 500 12 PRO A  30       17.95    -69.73                                   
REMARK 500 12 CYS A 101      161.16    -40.58                                   
REMARK 500 13 PRO A  28     -167.38    -69.75                                   
REMARK 500 13 PRO A  30       14.06    -69.78                                   
REMARK 500 13 ASP A  50       42.85   -106.48                                   
REMARK 500 13 PRO A  77        1.17    -69.72                                   
REMARK 500 13 LYS A  87       43.10     34.68                                   
REMARK 500 14 SER A   2       41.70     37.93                                   
REMARK 500 14 PRO A  28     -169.95    -69.72                                   
REMARK 500 14 PRO A  30       17.86    -69.78                                   
REMARK 500 14 ASP A  50       40.77   -103.00                                   
REMARK 500 14 PRO A  77        0.59    -69.76                                   
REMARK 500 14 PHE A  89       98.55    -67.86                                   
REMARK 500 14 CYS A 101      158.85    -40.58                                   
REMARK 500 15 PRO A  30       14.01    -69.75                                   
REMARK 500 15 ASN A  34      -70.80    -63.96                                   
REMARK 500 15 ASP A  50       39.89    -99.65                                   
REMARK 500 15 SER A  69      -29.55    -39.31                                   
REMARK 500 15 HIS A  99      112.00   -160.98                                   
REMARK 500 16 ASN A  11       42.12   -103.78                                   
REMARK 500 16 PRO A  30       17.00    -69.78                                   
REMARK 500 16 ASN A  65      -38.57    -39.31                                   
REMARK 500 16 PHE A  89       96.17    -60.35                                   
REMARK 500 16 LYS A 105      -36.77    -36.23                                   
REMARK 500 17 PRO A  30       18.96    -69.76                                   
REMARK 500 17 ASP A  50       42.26   -106.10                                   
REMARK 500 17 CYS A 101      160.14    -48.65                                   
REMARK 500 18 PRO A  30       13.52    -69.78                                   
REMARK 500 18 THR A  51      129.31    -33.92                                   
REMARK 500 18 ASP A  73      156.65    -40.36                                   
REMARK 500 18 CYS A 101      161.12    -43.16                                   
REMARK 500 19 PRO A  30       17.82    -69.75                                   
REMARK 500 19 ASP A  50       46.85   -109.14                                   
REMARK 500 19 PRO A  77        2.94    -69.78                                   
REMARK 500 20 SER A   5       83.40    -68.45                                   
REMARK 500 20 SER A   6       43.94    -89.24                                   
REMARK 500 20 SER A  10      119.78   -164.91                                   
REMARK 500 20 ASP A  15       34.52     70.95                                   
REMARK 500 20 PRO A  30       12.43    -69.73                                   
REMARK 500 20 ASP A  50       44.39   -105.96                                   
REMARK 500 20 SER A  69      -36.19    -38.54                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: HSO002000250.1   RELATED DB: TARGETDB                    
DBREF  2E2W A    8   113  UNP    P49917   DNL4_HUMAN     654    759             
SEQADV 2E2W GLY A    1  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W SER A    2  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W SER A    3  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W GLY A    4  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W SER A    5  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W SER A    6  UNP  P49917              CLONING ARTIFACT               
SEQADV 2E2W GLY A    7  UNP  P49917              CLONING ARTIFACT               
SEQRES   1 A  113  GLY SER SER GLY SER SER GLY LYS ILE SER ASN ILE PHE          
SEQRES   2 A  113  GLU ASP VAL GLU PHE CYS VAL MET SER GLY THR ASP SER          
SEQRES   3 A  113  GLN PRO LYS PRO ASP LEU GLU ASN ARG ILE ALA GLU PHE          
SEQRES   4 A  113  GLY GLY TYR ILE VAL GLN ASN PRO GLY PRO ASP THR TYR          
SEQRES   5 A  113  CYS VAL ILE ALA GLY SER GLU ASN ILE ARG VAL LYS ASN          
SEQRES   6 A  113  ILE ILE LEU SER ASN LYS HIS ASP VAL VAL LYS PRO ALA          
SEQRES   7 A  113  TRP LEU LEU GLU CYS PHE LYS THR LYS SER PHE VAL PRO          
SEQRES   8 A  113  TRP GLN PRO ARG PHE MET ILE HIS MET CYS PRO SER THR          
SEQRES   9 A  113  LYS GLU HIS PHE ALA ARG GLU TYR ASP                          
HELIX    1   1 PRO A   28  PHE A   39  1                                  12    
HELIX    2   2 ASN A   60  ASN A   70  1                                  11    
HELIX    3   3 LYS A   76  LYS A   87  1                                  12    
HELIX    4   4 THR A  104  ASP A  113  1                                  10    
SHEET    1   A 5 GLY A  41  VAL A  44  0                                        
SHEET    2   A 5 VAL A  16  SER A  22  1  N  VAL A  16   O  TYR A  42           
SHEET    3   A 5 VAL A  54  ALA A  56  1  O  ILE A  55   N  CYS A  19           
SHEET    4   A 5 VAL A  74  VAL A  75  1  O  VAL A  75   N  ALA A  56           
SHEET    5   A 5 MET A  97  HIS A  99 -1  O  ILE A  98   N  VAL A  74           
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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