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Entry: 1JM7
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HEADER    ANTITUMOR                               17-JUL-01   1JM7              
TITLE     SOLUTION STRUCTURE OF THE BRCA1/BARD1 RING-DOMAIN                     
TITLE    2 HETERODIMER                                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BREAST CANCER TYPE 1 SUSCEPTIBILITY PROTEIN;               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RING-DOMAIN;                                               
COMPND   5 SYNONYM: BRCA1;                                                      
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: RESIDUES 104-112 OF CHAIN A AND 123-142 OF            
COMPND   8 CHAIN B ARE MISSING IN EACH MODEL DUE TO DISORDER.;                  
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: BRCA1-ASSOCIATED RING DOMAIN PROTEIN 1;                    
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: RING-DOMAIN;                                               
COMPND  13 SYNONYM: BARD1;                                                      
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: BRCA1;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLAMID;                               
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET11A;                                   
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: BARD1;                                                         
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
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: PET11A                                    
KEYWDS    BRCA1, BARD1, RING FINGER, ZINC-BINDING PROTEIN,                      
KEYWDS   2 HETERODIMER, UBIQUITIN LIGASE, ANTITUMOR                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    14                                                                    
AUTHOR    P.S.BRZOVIC,P.RAJAGOPAL,D.W.HOYT,M.-C.KING,R.E.KLEVIT                 
REVDAT   3   24-FEB-09 1JM7    1       VERSN                                    
REVDAT   2   01-APR-03 1JM7    1       JRNL                                     
REVDAT   1   03-OCT-01 1JM7    0                                                
JRNL        AUTH   P.S.BRZOVIC,P.RAJAGOPAL,D.W.HOYT,M.C.KING,                   
JRNL        AUTH 2 R.E.KLEVIT                                                   
JRNL        TITL   STRUCTURE OF A BRCA1-BARD1 HETERODIMERIC RING-RING           
JRNL        TITL 2 COMPLEX.                                                     
JRNL        REF    NAT.STRUCT.BIOL.              V.   8   833 2001              
JRNL        REFN                   ISSN 1072-8368                               
JRNL        PMID   11573085                                                     
JRNL        DOI    10.1038/NSB1001-833                                          
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF        
REMARK   3  1664 RESTRAINTS, 480 INTRARESIDUE RESTRAINTS, 475 SEQUENTIAL        
REMARK   3  RESTRAINTS, 215 MEDIUM-RANGE RESTRAINTS, 256 LONG-RANGE             
REMARK   3  RESTRAINTS, 82 INTERMOLECULAR RESTRAINTS, 70 HYDROGEN BOND          
REMARK   3  RESTRAINTS, 16 ZINC RESTRAINTS                                      
REMARK   4                                                                      
REMARK   4 1JM7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-JUL-01.                  
REMARK 100 THE RCSB ID CODE IS RCSB013931.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 315; 315; 315; 315                 
REMARK 210  PH                             : 6.8; 6.8; 6.8; 6.8                 
REMARK 210  IONIC STRENGTH                 : 0.2M NACL; 0.2M NACL; 0.2M         
REMARK 210                                   NACL; 0.2M NACL                    
REMARK 210  PRESSURE                       : AMBIENT; AMBIENT; AMBIENT;         
REMARK 210                                   AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : SAMPLE 1: 0.8-1.1MM U-15N,13C      
REMARK 210                                   BRCA1; UNLABELED BARD1, 25MM       
REMARK 210                                   SODIUM PHOSPHATE, 0.2M NACL,       
REMARK 210                                   2MM DTT. SAMPLE 2: 0.8-1.1MM U     
REMARK 210                                   -15N,13C BARD1; UNLABELED          
REMARK 210                                   BRCA1, 25MM SODIUM PHOSPHATE,      
REMARK 210                                   0.2M NACL, 2MM DTT. SAMPLE 3:      
REMARK 210                                   0.8-1.1MM U-15N,13C,85%-2H         
REMARK 210                                   BRCA1; UNLABELED BARD1, 25MM       
REMARK 210                                   SODIUM PHOSPHATE, 0.2M NACL,       
REMARK 210                                   2MM DTT. SAMPLE 4: 0.8-1.1MM U     
REMARK 210                                   -15N,13C,85%-2H BARD1;             
REMARK 210                                   UNLABELED BRCA,1 25MM SODIUM       
REMARK 210                                   PHOSPHATE, 0.2M NACL, 2MM          
REMARK 210                                   DTT.; 0.8-1.1MM U-15N,13C          
REMARK 210                                   BARD1; UNLABELED BRCA1 25MM        
REMARK 210                                   SODIUM PHOSPHATE 0.2M NACL 2MM     
REMARK 210                                   DTT; 0.8-1.1MM U-15N,13C,85%-      
REMARK 210                                   2H BRCA1; UNLABELED BARD1 25MM     
REMARK 210                                   SODIUM PHOSPHATE 0.2M NACL 2MM     
REMARK 210                                   DTT; 0.8-1.1MM U-15N,13C,85%-      
REMARK 210                                   2H BARD1; UNLABELED BRCA1 25MM     
REMARK 210                                   SODIUM PHOSPHATE 0.2M NACL 2MM     
REMARK 210                                   DTT                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_15N-SEPARATED_NOESY, 4D_        
REMARK 210                                   13C-SEPARATED_NOESY, 3D_15N/       
REMARK 210                                   13C-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ, 800 MHZ          
REMARK 210  SPECTROMETER MODEL             : DMX, INOVA                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER, VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XWINNMR 2.6, VNMR, NMRPIPE,        
REMARK 210                                   NMRVIEW 5.0, CNS 1.0               
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY SIMULATED        
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 25                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 14                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS,              
REMARK 210                                   STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 2                   
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY                                                        
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 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN A 123  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  24   SG                                                     
REMARK 620 2 CYS A  44   SG   88.2                                              
REMARK 620 3 CYS A  47   SG  123.2  88.2                                        
REMARK 620 4 CYS A  27   SG   86.9 138.2 128.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN A 124  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  39   SG                                                     
REMARK 620 2 CYS A  64   SG   89.1                                              
REMARK 620 3 HIS A  41   NE2 106.7 149.0                                        
REMARK 620 4 CYS A  61   SG  109.0  89.0 109.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN B 143  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  50   SG                                                     
REMARK 620 2 CYS B  71   SG   88.1                                              
REMARK 620 3 CYS B  74   SG  161.6 102.5                                        
REMARK 620 4 CYS B  53   SG  107.4  88.6  88.2                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN B 144  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS B  83   SG                                                     
REMARK 620 2 CYS B  86   SG  131.2                                              
REMARK 620 3 CYS B  66   SG  128.2  93.2                                        
REMARK 620 4 HIS B  68   ND1  90.1  73.9 132.7                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 123                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 124                  
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 143                  
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN B 144                  
DBREF  1JM7 A    1   110  UNP    P38398   BRCA1_HUMAN      1    110             
DBREF  1JM7 B   26   140  UNP    Q99728   BARD1_HUMAN     26    140             
SEQADV 1JM7 GLY A  111  UNP  P38398              CLONING ARTIFACT               
SEQADV 1JM7 LYS A  112  UNP  P38398              CLONING ARTIFACT               
SEQADV 1JM7 GLY B  141  UNP  Q99728              CLONING ARTIFACT               
SEQADV 1JM7 LYS B  142  UNP  Q99728              CLONING ARTIFACT               
SEQRES   1 A  112  MET ASP LEU SER ALA LEU ARG VAL GLU GLU VAL GLN ASN          
SEQRES   2 A  112  VAL ILE ASN ALA MET GLN LYS ILE LEU GLU CYS PRO ILE          
SEQRES   3 A  112  CYS LEU GLU LEU ILE LYS GLU PRO VAL SER THR LYS CYS          
SEQRES   4 A  112  ASP HIS ILE PHE CYS LYS PHE CYS MET LEU LYS LEU LEU          
SEQRES   5 A  112  ASN GLN LYS LYS GLY PRO SER GLN CYS PRO LEU CYS LYS          
SEQRES   6 A  112  ASN ASP ILE THR LYS ARG SER LEU GLN GLU SER THR ARG          
SEQRES   7 A  112  PHE SER GLN LEU VAL GLU GLU LEU LEU LYS ILE ILE CYS          
SEQRES   8 A  112  ALA PHE GLN LEU ASP THR GLY LEU GLU TYR ALA ASN SER          
SEQRES   9 A  112  TYR ASN PHE ALA LYS LYS GLY LYS                              
SEQRES   1 B  117  MET GLU PRO ASP GLY ARG GLY ALA TRP ALA HIS SER ARG          
SEQRES   2 B  117  ALA ALA LEU ASP ARG LEU GLU LYS LEU LEU ARG CYS SER          
SEQRES   3 B  117  ARG CYS THR ASN ILE LEU ARG GLU PRO VAL CYS LEU GLY          
SEQRES   4 B  117  GLY CYS GLU HIS ILE PHE CYS SER ASN CYS VAL SER ASP          
SEQRES   5 B  117  CYS ILE GLY THR GLY CYS PRO VAL CYS TYR THR PRO ALA          
SEQRES   6 B  117  TRP ILE GLN ASP LEU LYS ILE ASN ARG GLN LEU ASP SER          
SEQRES   7 B  117  MET ILE GLN LEU CYS SER LYS LEU ARG ASN LEU LEU HIS          
SEQRES   8 B  117  ASP ASN GLU LEU SER ASP LEU LYS GLU ASP LYS PRO ARG          
SEQRES   9 B  117  LYS SER LEU PHE ASN ASP ALA GLY ASN LYS LYS GLY LYS          
HET     ZN  A 123       1                                                       
HET     ZN  A 124       1                                                       
HET     ZN  B 143       1                                                       
HET     ZN  B 144       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   3   ZN    4(ZN 2+)                                                     
HELIX    1   1 ARG A    7  LEU A   22  1                                  16    
HELIX    2   2 LYS A   45  GLN A   54  1                                  10    
HELIX    3   3 SER A   80  THR A   97  1                                  18    
HELIX    4   4 TRP B   34  LEU B   47  1                                  14    
HELIX    5   5 CYS B   74  ILE B   79  5                                   6    
HELIX    6   6 ASN B   98  ASP B  117  1                                  20    
SHEET    1   A 1 VAL A  35  SER A  36  0                                        
SHEET    1   B 1 ILE A  42  PHE A  43  0                                        
SHEET    1   C 1 GLN A  74  GLU A  75  0                                        
SHEET    1   D 1 VAL B  61  CYS B  62  0                                        
SHEET    1   E 1 ILE B  69  PHE B  70  0                                        
LINK        ZN    ZN A 123                 SG  CYS A  24     1555   1555  2.41  
LINK        ZN    ZN A 123                 SG  CYS A  44     1555   1555  2.41  
LINK        ZN    ZN A 123                 SG  CYS A  47     1555   1555  2.41  
LINK        ZN    ZN A 123                 SG  CYS A  27     1555   1555  2.42  
LINK        ZN    ZN A 124                 SG  CYS A  39     1555   1555  2.39  
LINK        ZN    ZN A 124                 SG  CYS A  64     1555   1555  2.40  
LINK        ZN    ZN A 124                 NE2 HIS A  41     1555   1555  2.45  
LINK        ZN    ZN A 124                 SG  CYS A  61     1555   1555  2.40  
LINK        ZN    ZN B 143                 SG  CYS B  50     1555   1555  2.42  
LINK        ZN    ZN B 143                 SG  CYS B  71     1555   1555  2.40  
LINK        ZN    ZN B 143                 SG  CYS B  74     1555   1555  2.42  
LINK        ZN    ZN B 143                 SG  CYS B  53     1555   1555  2.41  
LINK        ZN    ZN B 144                 SG  CYS B  83     1555   1555  2.42  
LINK        ZN    ZN B 144                 SG  CYS B  86     1555   1555  2.42  
LINK        ZN    ZN B 144                 SG  CYS B  66     1555   1555  2.42  
LINK        ZN    ZN B 144                 ND1 HIS B  68     1555   1555  2.61  
SITE     1 AC1  5 CYS A  24  ILE A  26  CYS A  27  CYS A  44                    
SITE     2 AC1  5 CYS A  47                                                     
SITE     1 AC2  4 CYS A  39  HIS A  41  CYS A  61  CYS A  64                    
SITE     1 AC3  4 CYS B  50  CYS B  53  CYS B  71  CYS B  74                    
SITE     1 AC4  4 CYS B  66  HIS B  68  CYS B  83  CYS B  86                    
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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