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Database: PDB
Entry: 2JWZ
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Original site: 2JWZ 
HEADER    SIGNALING PROTEIN                       31-OCT-07   2JWZ              
TITLE     MUTATIONS IN THE HYDROPHOBIC CORE OF UBIQUITIN                        
TITLE    2 DIFFERENTIALLY AFFECT ITS RECOGNITION BY RECEPTOR PROTEINS           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN;                                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE;                       
SOURCE   3 ORGANISM_COMMON: BAKER'S YEAST;                                      
SOURCE   4 ORGANISM_TAXID: 4932;                                                
SOURCE   5 GENE: UBI1, RPL40A;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL-21 DE3(PLYSS);                          
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET21                                      
KEYWDS    UBIQUITIN, NMR, L69S MUTANT, CORE MUTATION, CYTOPLASM, DNA            
KEYWDS   2 DAMAGE, DNA REPAIR, NUCLEUS, PHOSPHORYLATION, UBL                    
KEYWDS   3 CONJUGATION, PROTEASOMAL DEGRADATION, SIGNALING PROTEIN              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    A.HARIRINIA,R.VERMA,N.PUROHIT,M.TWAROG,R.DESHAIES,D.BOLON,            
AUTHOR   2 D.FUSHMAN                                                            
REVDAT   2   24-FEB-09 2JWZ    1       VERSN                                    
REVDAT   1   08-JAN-08 2JWZ    0                                                
JRNL        AUTH   A.HARIRINIA,R.VERMA,N.PUROHIT,M.Z.TWAROG,                    
JRNL        AUTH 2 R.J.DESHAIES,D.BOLON,D.FUSHMAN                               
JRNL        TITL   MUTATIONS IN THE HYDROPHOBIC CORE OF UBIQUITIN               
JRNL        TITL 2 DIFFERENTIALLY AFFECT ITS RECOGNITION BY RECEPTOR            
JRNL        TITL 3 PROTEINS.                                                    
JRNL        REF    J.MOL.BIOL.                   V. 375   979 2008              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   18054791                                                     
JRNL        DOI    10.1016/J.JMB.2007.11.016                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA 2.0                                             
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES                         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2JWZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-NOV-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB100395.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 296                                
REMARK 210  PH                             : 6.8                                
REMARK 210  IONIC STRENGTH                 : 20 MM                              
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 2 MM [U-100% 15N] L69S             
REMARK 210                                   UBIQUITIN, 2 MM L69S               
REMARK 210                                   UBIQUITIN, 93% H2O/7% D2O          
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC, 2D 1H-1H           
REMARK 210                                   TOCSY, 2D 1H-1H NOESY, 3D 15N-     
REMARK 210                                   SEPARATED TOCSY, 2D 1H-15N         
REMARK 210                                   IPAP, HMQC-J, 15N R1 AND R2,       
REMARK 210                                   15N{1H} NOE                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : ARIA 2.0, CNS                      
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 75                                 
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: RESIDUAL DIPOLAR COUPLINGS WERE MEASURED IN                  
REMARK 210  POLYETHYLENE GLYCOL BASED ALIGNMENT MEDIUM                          
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: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    TYR A    59     N    ILE A    61              2.13            
REMARK 500   N    MET A     1     O    VAL A    17              2.15            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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 GLN A   2      125.50    178.30                                   
REMARK 500  1 TYR A  59       50.66    -95.59                                   
REMARK 500  1 ASN A  60       13.40     13.34                                   
REMARK 500  1 GLU A  64       32.02     72.44                                   
REMARK 500  1 ARG A  74      -75.60   -143.18                                   
REMARK 500  2 GLN A   2      126.82    177.32                                   
REMARK 500  2 TYR A  59       46.12    -92.74                                   
REMARK 500  2 ASN A  60       10.77      9.69                                   
REMARK 500  2 GLU A  64       35.62     74.29                                   
REMARK 500  2 LEU A  73     -174.14     74.09                                   
REMARK 500  2 ARG A  74      -77.45    175.53                                   
REMARK 500  3 GLN A   2      125.58    179.50                                   
REMARK 500  3 TYR A  59       46.35    -94.08                                   
REMARK 500  3 ASN A  60        9.72      9.81                                   
REMARK 500  3 GLU A  64       34.84     80.01                                   
REMARK 500  3 ARG A  74      -43.12   -150.02                                   
REMARK 500  4 GLN A   2      122.97    173.40                                   
REMARK 500  4 TYR A  59       49.58    -96.46                                   
REMARK 500  4 ASN A  60       13.53     11.36                                   
REMARK 500  4 ARG A  74       -6.12    172.64                                   
REMARK 500  5 GLN A   2      125.97    171.58                                   
REMARK 500  5 TYR A  59       47.44    -94.94                                   
REMARK 500  5 ASN A  60       11.14      8.84                                   
REMARK 500  5 GLU A  64       38.39     75.70                                   
REMARK 500  5 ARG A  74      -80.47   -139.46                                   
REMARK 500  6 GLN A   2      122.78    176.70                                   
REMARK 500  6 TYR A  59       45.73    -94.62                                   
REMARK 500  6 ASN A  60       10.38      8.39                                   
REMARK 500  6 GLU A  64       35.02     77.72                                   
REMARK 500  6 LEU A  73      100.76    140.89                                   
REMARK 500  6 ARG A  74        7.78    172.29                                   
REMARK 500  7 GLN A   2      120.16    174.80                                   
REMARK 500  7 TYR A  59       51.22    -96.26                                   
REMARK 500  7 ASN A  60       14.02     13.22                                   
REMARK 500  7 GLU A  64       31.82     70.83                                   
REMARK 500  7 LEU A  73     -113.14   -148.63                                   
REMARK 500  7 ARG A  74      -72.31   -169.29                                   
REMARK 500  8 GLN A   2      124.74    173.17                                   
REMARK 500  8 TYR A  59       44.83    -95.65                                   
REMARK 500  8 ASN A  60       10.19      8.24                                   
REMARK 500  8 GLU A  64       35.17     78.39                                   
REMARK 500  8 ARG A  74      -26.98    167.04                                   
REMARK 500  9 GLN A   2      130.03    170.09                                   
REMARK 500  9 TYR A  59       49.52    -95.62                                   
REMARK 500  9 ASN A  60       12.83     12.08                                   
REMARK 500  9 GLU A  64       30.21     75.14                                   
REMARK 500  9 LEU A  73      -99.19   -157.41                                   
REMARK 500  9 ARG A  74      -70.04   -175.99                                   
REMARK 500 10 GLN A   2      126.75    177.19                                   
REMARK 500 10 SER A  19      -19.34    -45.27                                   
REMARK 500 10 TYR A  59       46.89    -91.73                                   
REMARK 500 10 ASN A  60       12.40     11.21                                   
REMARK 500 10 LEU A  73     -104.69     88.08                                   
REMARK 500 10 ARG A  74      -16.56   -154.11                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  3 PHE A  45         0.06    SIDE_CHAIN                              
REMARK 500  8 PHE A  45         0.06    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1UBQ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF WILDTYPE HUMAN UBIQUITIN                        
REMARK 900 RELATED ID: 1D3Z   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF WILDTYPE HUMAN UBIQUITIN                       
DBREF  2JWZ A    1    76  UNP    P61864   UBIQ_YEAST       1     76             
SEQADV 2JWZ SER A   69  UNP  P61864    LEU    69 ENGINEERED                     
SEQRES   1 A   76  MET GLN ILE PHE VAL LYS THR LEU THR GLY LYS THR ILE          
SEQRES   2 A   76  THR LEU GLU VAL GLU SER SER ASP THR ILE ASP ASN VAL          
SEQRES   3 A   76  LYS SER LYS ILE GLN ASP LYS GLU GLY ILE PRO PRO ASP          
SEQRES   4 A   76  GLN GLN ARG LEU ILE PHE ALA GLY LYS GLN LEU GLU ASP          
SEQRES   5 A   76  GLY ARG THR LEU SER ASP TYR ASN ILE GLN LYS GLU SER          
SEQRES   6 A   76  THR LEU HIS SER VAL LEU ARG LEU ARG GLY GLY                  
HELIX    1   1 ILE A   23  GLU A   34  1                                  12    
HELIX    2   2 PRO A   38  GLN A   40  5                                   3    
SHEET    1   A 5 THR A  12  LEU A  15  0                                        
SHEET    2   A 5 ILE A   3  LYS A   6 -1  N  VAL A   5   O  ILE A  13           
SHEET    3   A 5 SER A  65  VAL A  70  1  O  SER A  65   N  PHE A   4           
SHEET    4   A 5 GLN A  41  PHE A  45 -1  N  ARG A  42   O  VAL A  70           
SHEET    5   A 5 LYS A  48  GLN A  49 -1  O  LYS A  48   N  PHE A  45           
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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