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Database: PDB
Entry: 2KLY
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Original site: 2KLY 
HEADER    LIGASE                                  10-JUL-09   2KLY              
TITLE     SOLUTION STRUCTURE OF HUMAN UBIQUITIN CONJUGATING ENZYME              
TITLE    2 UBE2G2                                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: UBIQUITIN-CONJUGATING ENZYME E2 G2;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: UBIQUITIN-PROTEIN LIGASE G2, UBIQUITIN CARRIER              
COMPND   5 PROTEIN G2;                                                          
COMPND   6 EC: 6.3.2.19;                                                        
COMPND   7 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: UBE2G2;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28B                                     
KEYWDS    ALPHA BETA FOLD, ATP-BINDING, LIGASE, NUCLEOTIDE-BINDING,             
KEYWDS   2 UBL CONJUGATION PATHWAY                                              
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    T.JU,W.BOCIK,A.MAJUMDAR,J.R.TOLMAN                                    
REVDAT   1   02-MAR-10 2KLY    0                                                
JRNL        AUTH   T.JU,W.BOCIK,A.MAJUMDAR,J.R.TOLMAN                           
JRNL        TITL   SOLUTION STRUCTURE AND DYNAMICS OF HUMAN UBIQUITIN           
JRNL        TITL 2 CONJUGATING ENZYME UBE2G2.                                   
JRNL        REF    PROTEINS                      V.  78  1291 2010              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   20014027                                                     
JRNL        DOI    10.1002/PROT.22648                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER A. T. ET.AL.                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT BY CNS/ARIA                    
REMARK   4                                                                      
REMARK   4 2KLY COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101285.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 295                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 50MM NACL                          
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1.0 MM [U-99% 13C; U-99% 15N]      
REMARK 210                                   HUMAN UBIQUITIN-CONJUGATING        
REMARK 210                                   ENZYME E2G2 ISOFORM 1, 90%         
REMARK 210                                   H2O, 10% D2O; 0.7 MM [U-99%        
REMARK 210                                   15N] HUMAN UBIQUITIN-              
REMARK 210                                   CONJUGATING ENZYME E2G2            
REMARK 210                                   ISOFORM 1, 90% H2O, 10% D2O; 8     
REMARK 210                                   MG/ML BACTERIOPHAGE PF1; 1.0       
REMARK 210                                   MM [U-99% 13C; U-99% 15N]          
REMARK 210                                   HUMAN UBIQUITIN-CONJUGATING        
REMARK 210                                   ENZYME E2G2 ISOFORM 1, 90%         
REMARK 210                                   H2O, 10% D2O; 4.5% STRETCHED       
REMARK 210                                   POLYACRYLAMIDE GEL                 
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_15N-SEPARATED_NOESY; 3D_        
REMARK 210                                   13C-SEPARATED_NOESY; 2D_NOESY;     
REMARK 210                                   3D HNHA; IPAP-HSQC                 
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA; AVANCE II                   
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN; BRUKER                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
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  : 10 STRUCTURES FOR 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     HIS A     0                                                      
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  HG12  ILE A    92    HE22  GLN A   114              1.59            
REMARK 500   O    PRO A    44     HG1  THR A    47              1.60            
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 ALA A   2     -168.80   -123.67                                   
REMARK 500  1 ASN A  30      119.00     74.39                                   
REMARK 500  1 GLU A  50      -94.44    -36.44                                   
REMARK 500  1 PHE A  51      -18.47    -37.72                                   
REMARK 500  1 LEU A  62       31.73    -76.06                                   
REMARK 500  1 CYS A  75       46.59    -92.31                                   
REMARK 500  1 GLU A  76     -163.91     37.84                                   
REMARK 500  1 CYS A  89       70.34   -115.46                                   
REMARK 500  1 MET A 101      -69.42     68.34                                   
REMARK 500  1 PRO A 112       63.18    -62.59                                   
REMARK 500  1 VAL A 113      -17.92     71.20                                   
REMARK 500  1 GLN A 114     -141.46     59.86                                   
REMARK 500  1 ASP A 132       54.22    -95.27                                   
REMARK 500  1 SER A 134      -55.84     72.33                                   
REMARK 500  2 PRO A  21      -97.99    -49.47                                   
REMARK 500  2 GLU A  22      119.17   -174.32                                   
REMARK 500  2 ASN A  30      122.25     75.53                                   
REMARK 500  2 GLU A  31        0.25    -66.94                                   
REMARK 500  2 PHE A  51      -14.51     75.80                                   
REMARK 500  2 LEU A  62       37.46    -77.43                                   
REMARK 500  2 LEU A  66      -40.80   -144.02                                   
REMARK 500  2 ASP A  99       86.33     63.77                                   
REMARK 500  2 GLU A 104     -166.61   -123.24                                   
REMARK 500  2 SER A 105      -67.58     73.99                                   
REMARK 500  2 ALA A 107       45.94   -164.65                                   
REMARK 500  2 TRP A 110      106.59    -59.49                                   
REMARK 500  2 PRO A 112       -5.17    -57.79                                   
REMARK 500  2 SER A 115      128.92     50.34                                   
REMARK 500  2 ASP A 132       75.69    -55.85                                   
REMARK 500  2 SER A 134      -28.48     72.90                                   
REMARK 500  2 ALA A 136      -71.10    -96.20                                   
REMARK 500  2 ASP A 146      -78.27    -95.11                                   
REMARK 500  3 GLU A  32      -40.69   -155.62                                   
REMARK 500  3 PHE A  51      -19.29     83.60                                   
REMARK 500  3 LEU A  62       35.70    -74.70                                   
REMARK 500  3 PRO A  80       39.80    -69.28                                   
REMARK 500  3 ASN A  81       19.98   -159.41                                   
REMARK 500  3 HIS A  94       70.01     99.78                                   
REMARK 500  3 ALA A  95       56.62   -165.74                                   
REMARK 500  3 PRO A  96     -153.31    -93.31                                   
REMARK 500  3 ASP A  98       34.81    -99.79                                   
REMARK 500  3 ASP A  99       98.96     64.74                                   
REMARK 500  3 MET A 101      -45.68     73.14                                   
REMARK 500  3 GLU A 104      179.18     67.12                                   
REMARK 500  3 SER A 105      -76.54     68.25                                   
REMARK 500  3 ARG A 109      -65.90   -160.24                                   
REMARK 500  3 SER A 115      134.59     44.52                                   
REMARK 500  3 PRO A 130      108.89    -53.58                                   
REMARK 500  3 ASN A 131     -162.99   -171.31                                   
REMARK 500  3 ASP A 132      -16.03     82.75                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     179 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2KLY A    1   165  UNP    P60604   UB2G2_HUMAN      1    165             
SEQADV 2KLY GLY A   -1  UNP  P60604              EXPRESSION TAG                 
SEQADV 2KLY HIS A    0  UNP  P60604              EXPRESSION TAG                 
SEQRES   1 A  167  GLY HIS MET ALA GLY THR ALA LEU LYS ARG LEU MET ALA          
SEQRES   2 A  167  GLU TYR LYS GLN LEU THR LEU ASN PRO PRO GLU GLY ILE          
SEQRES   3 A  167  VAL ALA GLY PRO MET ASN GLU GLU ASN PHE PHE GLU TRP          
SEQRES   4 A  167  GLU ALA LEU ILE MET GLY PRO GLU ASP THR CYS PHE GLU          
SEQRES   5 A  167  PHE GLY VAL PHE PRO ALA ILE LEU SER PHE PRO LEU ASP          
SEQRES   6 A  167  TYR PRO LEU SER PRO PRO LYS MET ARG PHE THR CYS GLU          
SEQRES   7 A  167  MET PHE HIS PRO ASN ILE TYR PRO ASP GLY ARG VAL CYS          
SEQRES   8 A  167  ILE SER ILE LEU HIS ALA PRO GLY ASP ASP PRO MET GLY          
SEQRES   9 A  167  TYR GLU SER SER ALA GLU ARG TRP SER PRO VAL GLN SER          
SEQRES  10 A  167  VAL GLU LYS ILE LEU LEU SER VAL VAL SER MET LEU ALA          
SEQRES  11 A  167  GLU PRO ASN ASP GLU SER GLY ALA ASN VAL ASP ALA SER          
SEQRES  12 A  167  LYS MET TRP ARG ASP ASP ARG GLU GLN PHE TYR LYS ILE          
SEQRES  13 A  167  ALA LYS GLN ILE VAL GLN LYS SER LEU GLY LEU                  
HELIX    1   1 GLY A    3  ASN A   19  1                                  17    
HELIX    2   2 SER A  115  GLU A  129  1                                  15    
HELIX    3   3 ASN A  137  ASP A  146  1                                  10    
HELIX    4   4 ASP A  147  GLY A  164  1                                  18    
SHEET    1   A 4 ILE A  24  PRO A  28  0                                        
SHEET    2   A 4 GLU A  36  MET A  42 -1  O  GLU A  38   N  GLY A  27           
SHEET    3   A 4 VAL A  53  SER A  59 -1  O  ALA A  56   N  ALA A  39           
SHEET    4   A 4 LYS A  70  PHE A  73 -1  O  LYS A  70   N  SER A  59           
CISPEP   1 TYR A   64    PRO A   65          1         0.96                     
CISPEP   2 TYR A   64    PRO A   65          2        -0.66                     
CISPEP   3 TYR A   64    PRO A   65          3         0.40                     
CISPEP   4 TYR A   64    PRO A   65          4         6.82                     
CISPEP   5 TYR A   64    PRO A   65          5         0.35                     
CISPEP   6 TYR A   64    PRO A   65          6         2.07                     
CISPEP   7 TYR A   64    PRO A   65          7        -1.96                     
CISPEP   8 TYR A   64    PRO A   65          8        -8.58                     
CISPEP   9 TYR A   64    PRO A   65          9         3.40                     
CISPEP  10 TYR A   64    PRO A   65         10         0.41                     
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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