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Database: PDB
Entry: 2JO9
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Original site: 2JO9 
HEADER    LIGASE                                  01-MAR-07   2JO9              
TITLE     MOUSE ITCH 3RD WW DOMAIN COMPLEX WITH THE EPSTEIN-BARR                
TITLE    2 VIRUS LATENT MEMBRANE PROTEIN 2A DERIVED PEPTIDE EEPPPPYED           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ITCHY E3 UBIQUITIN PROTEIN LIGASE;                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: WW 3 DOMAIN, SEQUENCE DATABASE RESIDUES 399-432;           
COMPND   5 EC: 6.3.2.-;                                                         
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: LATENT MEMBRANE PROTEIN 2;                                 
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: SEQUENCE DATABASE RESIDUES 54-62;                          
COMPND  11 SYNONYM: TERMINAL PROTEIN;                                           
COMPND  12 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: ITCH;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PETM30;                                    
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHEIZED. THE            
SOURCE  14 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN EPSTEIN-BARR           
SOURCE  15 VIRUS.                                                               
KEYWDS    ITCH, WW, COMPLEX, EPSTEIN-BARR VIRUS, LMP2A, LIGASE                  
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    M.J.MACIAS,A.Z.SHAW,P.MARTIN-MALPARTIDA,B.MORALES,L.RUIZ,             
AUTHOR   2 X.RAMIREZ-ESPAIN,F.YRAOLA,M.ROYO                                     
REVDAT   3   24-FEB-09 2JO9    1       VERSN                                    
REVDAT   2   08-MAY-07 2JO9    1       JRNL                                     
REVDAT   1   17-APR-07 2JO9    0                                                
JRNL        AUTH   B.MORALES,X.RAMIREZ-ESPAIN,A.Z.SHAW,                         
JRNL        AUTH 2 P.MARTIN-MALPARTIDA,F.YRAOLA,E.SANCHEZ-TILLO,                
JRNL        AUTH 3 C.FARRERA,A.CELADA,M.ROYO,M.J.MACIAS                         
JRNL        TITL   NMR STRUCTURAL STUDIES OF THE ITCHWW3 DOMAIN                 
JRNL        TITL 2 REVEAL THAT PHOSPHORYLATION AT T30 INHIBITS THE              
JRNL        TITL 3 INTERACTION WITH PPXY-CONTAINING LIGANDS                     
JRNL        REF    STRUCTURE                     V.  15   473 2007              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   17437719                                                     
JRNL        DOI    10.1016/J.STR.2007.03.005                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA                                                 
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES                         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: ARIA 1.2 SOFTWARE USED, ALL NOES          
REMARK   3  MANUALLY ASSIGNED                                                   
REMARK   4                                                                      
REMARK   4 2JO9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-MAR-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB100081.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 285                                
REMARK 210  PH                             : 6.2                                
REMARK 210  IONIC STRENGTH                 : 0.4                                
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.0 MM [U-100% 15N] WW3, 3.0       
REMARK 210                                   MM LIGAND, 20 MM SODIUM            
REMARK 210                                   PHOSPHATE, 100 MM NACL, 0.02%      
REMARK 210                                   V/V SODIUM AZIDE, 90% H2O/10%      
REMARK 210                                   D2O; 1.0 MM [U-100% 13C; U-        
REMARK 210                                   100% 15N] WW3, 3.0 MM LIGAND,      
REMARK 210                                   20 MM SODIUM PHOSPHATE, 100 MM     
REMARK 210                                   NACL, 0.02% V/V SODIUM AZIDE,      
REMARK 210                                   90% H2O/10% D2O; 1.0 MM WW3,       
REMARK 210                                   3.0 MM LIGAND, 20 MM SODIUM        
REMARK 210                                   PHOSPHATE, 100 MM NACL, 0.02%      
REMARK 210                                   V/V SODIUM AZIDE, 90% H2O/10%      
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D CBCA(CO)NH, 3D CBCANH, 2D       
REMARK 210                                   1H-15N HSQC, 3D 1H-15N NOESY,      
REMARK 210                                   3D 1H-15N TOCSY, 3D 1H-13C         
REMARK 210                                   NOESY, 3D 1H-13C TOCSY, 2D 1H-     
REMARK 210                                   1H NOESY, 2D 1H-1H TOCSY           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN, NMRPIPE, ARIA             
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-10                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     GLY A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     MET A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     ARG A    36                                                      
REMARK 465     SER A    37                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(RES=RESIDUE NAME;          
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 470   MODELS 1-10                                                        
REMARK 470     RES CSSEQI  ATOMS                                                
REMARK 470     PRO A  35    O                                                   
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 SER A  16      -51.47    -29.31                                   
REMARK 500  1 ASN A  17      -80.92    -90.58                                   
REMARK 500  1 ARG A  28       65.01     60.25                                   
REMARK 500  1 GLU B 108      110.44   -163.43                                   
REMARK 500  2 SER A  16      -52.83    -29.13                                   
REMARK 500  2 ASN A  17      -80.41    -90.79                                   
REMARK 500  3 SER A  16      -57.29    -29.08                                   
REMARK 500  3 ASN A  17      -80.48    -90.78                                   
REMARK 500  3 ARG A  28       70.69     58.10                                   
REMARK 500  3 GLU B 108      -80.44    -70.45                                   
REMARK 500  4 SER A  16      -55.69    -29.34                                   
REMARK 500  4 ASN A  17      -80.50    -90.79                                   
REMARK 500  5 SER A  16      -51.42    -29.50                                   
REMARK 500  5 ASN A  17      -81.07    -90.58                                   
REMARK 500  5 ARG A  28       32.63     73.39                                   
REMARK 500  5 GLU B 108      -31.34   -155.04                                   
REMARK 500  6 SER A  16      -53.59    -29.66                                   
REMARK 500  6 ASN A  17      -80.65    -90.64                                   
REMARK 500  6 TYR B 107      -83.88    -78.06                                   
REMARK 500  6 GLU B 108       81.10     48.84                                   
REMARK 500  7 SER A  16      -58.77    -29.17                                   
REMARK 500  7 ASN A  17      -80.43    -90.74                                   
REMARK 500  8 SER A  16      -59.88    -28.88                                   
REMARK 500  8 ASN A  17      -80.26    -90.51                                   
REMARK 500  9 SER A  16      -53.83    -29.23                                   
REMARK 500  9 ASN A  17      -80.82    -90.59                                   
REMARK 500  9 ARG A  28       31.46     72.13                                   
REMARK 500 10 SER A  16      -57.02    -29.00                                   
REMARK 500 10 ASN A  17      -81.14    -90.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 PRO A    8     GLY A    9          1       134.20                    
REMARK 500 GLY A   18     ARG A   19          1      -147.77                    
REMARK 500 PRO A    8     GLY A    9          2       134.78                    
REMARK 500 GLY A   18     ARG A   19          2      -149.85                    
REMARK 500 PRO A    8     GLY A    9          3       133.35                    
REMARK 500 ASP A   15     SER A   16          3      -144.84                    
REMARK 500 PRO A    8     GLY A    9          4       137.63                    
REMARK 500 ASP A   15     SER A   16          4      -147.86                    
REMARK 500 PRO A    8     GLY A    9          5       137.51                    
REMARK 500 GLY A   18     ARG A   19          5      -146.77                    
REMARK 500 PRO A    8     GLY A    9          6       136.90                    
REMARK 500 ASP A   15     SER A   16          6      -148.48                    
REMARK 500 PRO A    8     GLY A    9          7       135.37                    
REMARK 500 ASP A   15     SER A   16          7      -139.71                    
REMARK 500 PRO A    8     GLY A    9          8       131.94                    
REMARK 500 ASP A   15     SER A   16          8      -141.61                    
REMARK 500 PRO A    8     GLY A    9          9       136.66                    
REMARK 500 ASP A   15     SER A   16          9      -145.04                    
REMARK 500 PRO A    8     GLY A    9         10       138.12                    
REMARK 500 ASP A   15     SER A   16         10      -146.32                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2JOC   RELATED DB: PDB                                   
DBREF  2JO9 A    4    37  UNP    Q8C863   ITCH_MOUSE     399    432             
DBREF  2JO9 B  101   109  UNP    P13285   LMP2_EBV        54     62             
SEQADV 2JO9 GLY A    1  UNP  Q8C863              CLONING ARTIFACT               
SEQADV 2JO9 ALA A    2  UNP  Q8C863              CLONING ARTIFACT               
SEQADV 2JO9 MET A    3  UNP  Q8C863              CLONING ARTIFACT               
SEQRES   1 A   37  GLY ALA MET GLY PRO LEU PRO PRO GLY TRP GLU LYS ARG          
SEQRES   2 A   37  THR ASP SER ASN GLY ARG VAL TYR PHE VAL ASN HIS ASN          
SEQRES   3 A   37  THR ARG ILE THR GLN TRP GLU ASP PRO ARG SER                  
SEQRES   1 B    9  GLU GLU PRO PRO PRO PRO TYR GLU ASP                          
SHEET    1   A 3 TRP A  10  THR A  14  0                                        
SHEET    2   A 3 VAL A  20  ASN A  24 -1  O  TYR A  21   N  ARG A  13           
SHEET    3   A 3 ILE A  29  GLN A  31 -1  O  GLN A  31   N  PHE A  22           
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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