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Database: PDB
Entry: 2JMO
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Original site: 2JMO 
HEADER    LIGASE                                  24-NOV-06   2JMO              
TITLE     IBR DOMAIN OF HUMAN PARKIN                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PARKIN;                                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: IBR-TYPE 1 DOMAIN, RESIDUES 308-384;                       
COMPND   5 SYNONYM: UBIQUITIN E3 LIGASE PRKN, PARKINSON JUVENILE                
COMPND   6 DISEASE PROTEIN 2, PARKINSON DISEASE PROTEIN 2;                      
COMPND   7 EC: 6.3.2.-;                                                         
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: PARK2, PRKN;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) STAR;                            
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: P11 (MODIFIED PET15B)                     
KEYWDS    PARKIN, IBR, E3 LIGASE, ZINC BINDING DOMAIN, RBR                      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    S.A.BEASLEY,V.A.HRISTOVA,G.S.SHAW                                     
REVDAT   3   24-FEB-09 2JMO    1       VERSN                                    
REVDAT   2   13-MAR-07 2JMO    1       JRNL                                     
REVDAT   1   27-FEB-07 2JMO    0                                                
JRNL        AUTH   S.A.BEASLEY,V.A.HRISTOVA,G.S.SHAW                            
JRNL        TITL   STRUCTURE OF THE PARKIN IN-BETWEEN-RING DOMAIN               
JRNL        TITL 2 PROVIDES INSIGHTS FOR E3-LIGASE DYSFUNCTION IN               
JRNL        TITL 3 AUTOSOMAL RECESSIVE PARKINSON'S DISEASE.                     
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 104  3095 2007              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   17360614                                                     
JRNL        DOI    10.1073/PNAS.0610548104                                      
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA 2.5.4                                          
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH                    
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE AUTHORS STATE THAT THEY USED A        
REMARK   3  CYANA RESIDUE LIBRARY WITH A MODIFIED CYSTEINE - ZINC LIGAND        
REMARK   3  FOR USE IN THE STRUCTURE CALCULATIONS. THESE WERE THE ANGLES        
REMARK   3  AND LENGTHS LISTED.                                                 
REMARK   4                                                                      
REMARK   4 2JMO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-DEC-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB100024.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.95                               
REMARK 210  IONIC STRENGTH                 : 100 MM NACL, 25 MM NA2HPO4         
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.2 MM [U-100% 13C, U-100%         
REMARK 210                                   15N] IBR, 25 MM SODIUM             
REMARK 210                                   PHOSPHATE, 100 MM SODIUM           
REMARK 210                                   CHLORIDE, 1 MM DTT, 0.033 MM       
REMARK 210                                   DSS, 100% D2O; 0.2 MM [U-100%      
REMARK 210                                   13C, U-100% 15N] IBR, 25 MM        
REMARK 210                                   SODIUM PHOSPHATE, 100 MM           
REMARK 210                                   SODIUM CHLORIDE, 1 MM DTT,         
REMARK 210                                   0.033 MM DSS, 90% H2O, 10% D2O     
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC, 2D 1H-13C          
REMARK 210                                   HSQC, 3D HNCO, 3D HNCA, 3D         
REMARK 210                                   HNCACB, 3D CBCA(CO)NH, 3D          
REMARK 210                                   HC(CO)NH, 3D C(CO)NH, 3D HCCH-     
REMARK 210                                   TOCSY, 3D HBCBCHCDHD, 2D           
REMARK 210                                   NOESY, 3D 1H-15N NOESY, 3D 1H-     
REMARK 210                                   13C NOESY                          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : VNMR 6.1B, NMRVIEW                 
REMARK 210                                   5.0.4.SOL7, NMRPIPE 2.3            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, TORSION       
REMARK 210                                   ANGLE DYNAMICS                     
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : 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 TYR A   8      105.17    -55.45                                   
REMARK 500  1 PRO A  41        8.00    -69.73                                   
REMARK 500  2 GLN A  22      -61.56    -94.17                                   
REMARK 500  2 PRO A  31       89.23    -69.71                                   
REMARK 500  2 PRO A  41        3.07    -69.72                                   
REMARK 500  2 GLU A  72      148.18    176.95                                   
REMARK 500  3 CYS A  33      104.69    -58.30                                   
REMARK 500  3 PRO A  41        5.14    -69.82                                   
REMARK 500  3 VAL A  76      178.80    -58.64                                   
REMARK 500  4 PRO A  41        5.46    -69.70                                   
REMARK 500  4 LEU A  54      177.06    -52.68                                   
REMARK 500  4 TYR A  68      104.04    -52.06                                   
REMARK 500  5 VAL A  20       31.92     36.98                                   
REMARK 500  5 PRO A  41        2.39    -69.74                                   
REMARK 500  5 TYR A  68      103.95    -53.50                                   
REMARK 500  5 GLU A  72      154.68    179.35                                   
REMARK 500  6 PRO A  41        6.57    -69.71                                   
REMARK 500  6 TYR A  68      103.06    -52.15                                   
REMARK 500  7 PRO A  31       96.55    -69.68                                   
REMARK 500  7 PRO A  41       10.85    -69.79                                   
REMARK 500  8 PRO A  39     -174.69    -69.87                                   
REMARK 500  8 PRO A  41        4.68    -69.85                                   
REMARK 500  8 TYR A  68      108.64    -51.87                                   
REMARK 500  9 GLN A  22      -68.10    -94.83                                   
REMARK 500  9 PRO A  29        0.32    -69.80                                   
REMARK 500  9 PRO A  31       12.25    -69.74                                   
REMARK 500  9 PRO A  41       11.14    -69.74                                   
REMARK 500 10 ALA A  35       33.18     32.46                                   
REMARK 500 10 LEU A  37      172.61    -52.05                                   
REMARK 500 10 PRO A  41       12.97    -69.77                                   
REMARK 500 10 GLU A  49      177.16    -58.55                                   
REMARK 500 10 LYS A  65       32.01     39.43                                   
REMARK 500 10 GLU A  72      140.54    177.93                                   
REMARK 500 11 PRO A  29        3.28    -69.77                                   
REMARK 500 11 PRO A  39     -166.32    -69.82                                   
REMARK 500 11 PRO A  41       11.29    -69.82                                   
REMARK 500 12 VAL A  20       32.03     33.93                                   
REMARK 500 12 PRO A  41       12.39    -69.66                                   
REMARK 500 12 TYR A  68      106.54    -52.17                                   
REMARK 500 13 VAL A  20       32.03     34.08                                   
REMARK 500 13 PRO A  39     -175.37    -69.82                                   
REMARK 500 13 PRO A  41        6.50    -69.80                                   
REMARK 500 13 TYR A  68      102.35    -52.04                                   
REMARK 500 14 GLU A   5       31.92     35.80                                   
REMARK 500 14 VAL A  20       33.22     32.80                                   
REMARK 500 14 PRO A  39     -164.75    -69.72                                   
REMARK 500 14 PRO A  41       15.45    -69.77                                   
REMARK 500 14 TYR A  68      102.07    -52.10                                   
REMARK 500 15 VAL A  20      -19.93    -44.23                                   
REMARK 500 15 GLN A  22      -32.23    -39.95                                   
REMARK 500 15 MET A  23      -31.01    -37.06                                   
REMARK 500 15 PRO A  41        7.64    -69.83                                   
REMARK 500 15 ARG A  44      -38.96    -35.96                                   
REMARK 500 15 ASN A  52      -66.32    -95.14                                   
REMARK 500 16 PRO A  41        9.15    -69.75                                   
REMARK 500 16 GLU A  72      106.94    158.25                                   
REMARK 500 17 VAL A  20       32.00     34.98                                   
REMARK 500 17 PRO A  31       82.39    -69.76                                   
REMARK 500 17 ALA A  35       43.81     28.98                                   
REMARK 500 17 PRO A  41        0.80    -69.87                                   
REMARK 500 17 TYR A  68      102.44    -52.01                                   
REMARK 500 17 GLU A  72      137.13    177.91                                   
REMARK 500 17 VAL A  76      178.90    -56.85                                   
REMARK 500 18 CYS A  33      103.77    -54.95                                   
REMARK 500 18 ALA A  35      178.74    -54.64                                   
REMARK 500 18 PRO A  41       11.50    -69.70                                   
REMARK 500 18 ALA A  79      102.50    -56.72                                   
REMARK 500 19 GLN A  13      173.32    -52.22                                   
REMARK 500 19 PRO A  41        3.65    -69.71                                   
REMARK 500 19 LEU A  54      177.49    -52.44                                   
REMARK 500 19 TYR A  68      107.80    -52.09                                   
REMARK 500 20 ASN A   9      177.11    -54.25                                   
REMARK 500 20 PRO A  39     -171.53    -69.78                                   
REMARK 500 20 PRO A  41        5.34    -69.76                                   
REMARK 500 20 ARG A  44      -39.49    -32.19                                   
REMARK 500 20 TYR A  68      104.62    -51.95                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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 201  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  28   SG                                                     
REMARK 620 2 CYS A  33   SG  112.2                                              
REMARK 620 3 CYS A  48   SG  104.7 112.2                                        
REMARK 620 4 CYS A  56   SG  103.5 112.1 111.5                                  
REMARK 620 N                    1     2     3                                   
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                           1  ZN A 401  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 CYS A  61   SG                                                     
REMARK 620 2 CYS A  64   SG  103.3                                              
REMARK 620 3 HIS A  69   NE2 118.3 104.6                                        
REMARK 620 4 CYS A  73   SG  111.9 111.8 106.8                                  
REMARK 620 N                    1     2     3                                   
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 THE AUTHORS STATE THAT CD, NOE AND CHEMICAL SHIFT INDEX              
REMARK 700 DATA ARE NOT CONSISTENT WITH BETA SHEET CHARACTER IN THIS            
REMARK 700 PROTEIN.                                                             
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 201                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 401                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 15074   RELATED DB: BMRB                                 
DBREF  2JMO A    4    80  UNP    O60260   PRKN2_HUMAN    308    384             
SEQADV 2JMO GLY A    1  UNP  O60260              CLONING ARTIFACT               
SEQADV 2JMO HIS A    2  UNP  O60260              CLONING ARTIFACT               
SEQADV 2JMO MET A    3  UNP  O60260              CLONING ARTIFACT               
SEQRES   1 A   80  GLY HIS MET GLY GLU GLU GLN TYR ASN ARG TYR GLN GLN          
SEQRES   2 A   80  TYR GLY ALA GLU GLU CYS VAL LEU GLN MET GLY GLY VAL          
SEQRES   3 A   80  LEU CYS PRO ARG PRO GLY CYS GLY ALA GLY LEU LEU PRO          
SEQRES   4 A   80  GLU PRO ASP GLN ARG LYS VAL THR CYS GLU GLY GLY ASN          
SEQRES   5 A   80  GLY LEU GLY CYS GLY PHE ALA PHE CYS ARG GLU CYS LYS          
SEQRES   6 A   80  GLU ALA TYR HIS GLU GLY GLU CYS SER ALA VAL PHE GLU          
SEQRES   7 A   80  ALA SER                                                      
HET     ZN  A 201       1                                                       
HET     ZN  A 401       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   2   ZN    2(ZN 2+)                                                     
LINK        ZN    ZN A 201                 SG  CYS A  28     1555   1555  2.30  
LINK        ZN    ZN A 201                 SG  CYS A  33     1555   1555  2.29  
LINK        ZN    ZN A 201                 SG  CYS A  48     1555   1555  2.31  
LINK        ZN    ZN A 201                 SG  CYS A  56     1555   1555  2.30  
LINK        ZN    ZN A 401                 SG  CYS A  61     1555   1555  2.30  
LINK        ZN    ZN A 401                 SG  CYS A  64     1555   1555  2.30  
LINK        ZN    ZN A 401                 NE2 HIS A  69     1555   1555  2.13  
LINK        ZN    ZN A 401                 SG  CYS A  73     1555   1555  2.29  
SITE     1 AC1  5 CYS A  28  CYS A  33  CYS A  48  LEU A  54                    
SITE     2 AC1  5 CYS A  56                                                     
SITE     1 AC2  4 CYS A  61  CYS A  64  HIS A  69  CYS A  73                    
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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