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Database: PDB
Entry: 1ZBJ
LinkDB: 1ZBJ
Original site: 1ZBJ 
HEADER    TRANSFERASE                             08-APR-05   1ZBJ              
TITLE     INFERENTIAL STRUCTURE DETERMINATION OF THE FYN SH3 DOMAIN             
TITLE    2 USING NOESY DATA FROM A 15N,H2 ENRICHED PROTEIN                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTO-ONCOGENE TYROSINE-PROTEIN KINASE FYN;                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SH3 DOMAIN, RESIDUES 83-141;                               
COMPND   5 SYNONYM: P59-FYN, SYN, SLK;                                          
COMPND   6 EC: 2.7.1.112;                                                       
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: FYN;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TRANSFERASE                                                           
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    W.RIEPING,M.HABECK,M.NILGES                                           
REVDAT   3   24-FEB-09 1ZBJ    1       VERSN                                    
REVDAT   2   02-AUG-05 1ZBJ    1       JRNL                                     
REVDAT   1   03-MAY-05 1ZBJ    0                                                
JRNL        AUTH   W.RIEPING,M.HABECK,M.NILGES                                  
JRNL        TITL   INFERENTIAL STRUCTURE DETERMINATION                          
JRNL        REF    SCIENCE                       V. 309   303 2005              
JRNL        REFN                   ISSN 0036-8075                               
JRNL        PMID   16002620                                                     
JRNL        DOI    10.1126/SCIENCE.1110428                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   T.K.MAL,S.J.MATTHEWS,H.KOVACS,I.D.CAMPBELL,J.BOYD            
REMARK   1  TITL   SOME NMR EXPERIMENTS AND A STRUCTURE DETERMINATION           
REMARK   1  TITL 2 EMPLOYING A [15N,2H] ENRICHED PROTEIN                        
REMARK   1  REF    J.BIOMOL.NMR                  V.  12   259 1998              
REMARK   1  REFN                   ISSN 0925-2738                               
REMARK   1  PMID   9751998                                                      
REMARK   1  DOI    10.1023/A:1008238009056                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ISD 1.0                                              
REMARK   3   AUTHORS     : HABECK, RIEPING                                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1ZBJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-APR-05.                  
REMARK 100 THE RCSB ID CODE IS RCSB032532.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : NULL                               
REMARK 210  PH                             : NULL                               
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL                               
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : NULL                               
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : INFERENTIAL STRUCTURE              
REMARK 210                                   DETERMINATION, MARKOV CHAIN        
REMARK 210                                   MONTE CARLO SAMPLING, REPLICA-     
REMARK 210                                   EXCHANGE MONTE CARLO, GIBBS        
REMARK 210                                   SAMPLING, HYBRID MONTE CARLO,      
REMARK 210                                   TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 10000                              
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : HIGH POSTERIOR PROBABILITY         
REMARK 210                                   STRUCTURES                         
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
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 LEU A   7      -63.62    -98.30                                   
REMARK 500  1 ARG A  13       50.08   -115.52                                   
REMARK 500  1 LEU A  29      -45.78   -163.03                                   
REMARK 500  1 SER A  31       65.23   -155.47                                   
REMARK 500  1 SER A  32      -67.25    -91.42                                   
REMARK 500  1 GLU A  33      -62.11   -161.79                                   
REMARK 500  1 ASP A  35     -100.58   -151.07                                   
REMARK 500  1 THR A  43      -79.82   -114.06                                   
REMARK 500  1 SER A  52       49.37    -96.97                                   
REMARK 500  1 PRO A  57     -169.30    -79.92                                   
REMARK 500  2 ASP A  16      -68.84   -128.77                                   
REMARK 500  2 LEU A  29      -75.82   -143.82                                   
REMARK 500  2 SER A  31       67.37   -152.49                                   
REMARK 500  2 SER A  32      -92.27    -82.29                                   
REMARK 500  2 GLU A  33      -81.56   -105.66                                   
REMARK 500  2 ASP A  35      -78.90   -147.31                                   
REMARK 500  2 THR A  43      -92.82    -83.30                                   
REMARK 500  2 TYR A  54       36.29   -155.40                                   
REMARK 500  2 VAL A  58     -169.89   -117.99                                   
REMARK 500  3 THR A   2      -63.50   -104.58                                   
REMARK 500  3 LEU A   7      -60.71   -134.58                                   
REMARK 500  3 ARG A  13       68.03   -168.22                                   
REMARK 500  3 PHE A  20     -164.04   -129.78                                   
REMARK 500  3 LEU A  29      -93.63   -155.98                                   
REMARK 500  3 SER A  32       68.15   -156.89                                   
REMARK 500  3 GLU A  33      -77.23   -140.19                                   
REMARK 500  3 ARG A  40     -163.88   -110.88                                   
REMARK 500  3 THR A  43      -60.43   -106.60                                   
REMARK 500  3 THR A  44      -60.83    -93.06                                   
REMARK 500  4 THR A   2      -96.20    -84.64                                   
REMARK 500  4 TYR A  10       85.02   -155.75                                   
REMARK 500  4 ALA A  12     -154.32   -143.87                                   
REMARK 500  4 ARG A  13       59.70   -175.07                                   
REMARK 500  4 ASP A  16      -72.62    -93.62                                   
REMARK 500  4 ASP A  17       99.07    -67.50                                   
REMARK 500  4 LEU A  18     -158.19    -89.21                                   
REMARK 500  4 LEU A  29      -69.00   -158.07                                   
REMARK 500  4 SER A  31       63.72   -167.57                                   
REMARK 500  4 GLU A  33       69.55     65.51                                   
REMARK 500  4 ASP A  35      -73.36   -129.74                                   
REMARK 500  4 THR A  43      -71.14    -94.94                                   
REMARK 500  4 VAL A  58     -169.15   -111.92                                   
REMARK 500  5 ARG A  13       46.79   -155.44                                   
REMARK 500  5 LEU A  29      -73.54   -154.42                                   
REMARK 500  5 SER A  31       86.95   -162.56                                   
REMARK 500  5 SER A  32     -108.42    -92.05                                   
REMARK 500  5 GLU A  33      -78.01    -83.83                                   
REMARK 500  5 ASP A  35      -89.70   -145.59                                   
REMARK 500  5 THR A  47     -165.35   -114.51                                   
REMARK 500  5 SER A  52       58.78   -117.09                                   
REMARK 500  5 VAL A  58     -155.79   -103.30                                   
REMARK 500  6 PHE A   4     -158.35   -116.34                                   
REMARK 500  6 LEU A   7       45.86   -141.05                                   
REMARK 500  6 TYR A  10     -167.56   -116.87                                   
REMARK 500  6 ARG A  13       45.50   -141.07                                   
REMARK 500  6 ASP A  16      -74.88   -128.21                                   
REMARK 500  6 LEU A  18     -147.29   -138.30                                   
REMARK 500  6 LEU A  29      -63.39   -151.48                                   
REMARK 500  6 SER A  31       85.09   -160.37                                   
REMARK 500  6 SER A  32      -90.42   -109.47                                   
REMARK 500  6 GLU A  33      -85.32    -89.62                                   
REMARK 500  6 ASP A  35      -74.77   -130.87                                   
REMARK 500  6 THR A  43      -73.49    -85.25                                   
REMARK 500  6 TYR A  54       52.76   -102.87                                   
REMARK 500  6 VAL A  58     -162.02   -109.42                                   
REMARK 500  7 LEU A   7      -73.38   -109.98                                   
REMARK 500  7 TYR A   8     -168.29   -110.54                                   
REMARK 500  7 LEU A  29      -86.00   -123.33                                   
REMARK 500  7 GLU A  33      -77.99   -147.85                                   
REMARK 500  7 ASP A  35     -102.03   -149.90                                   
REMARK 500  7 THR A  44      -60.26    -97.74                                   
REMARK 500  8 LEU A   7      -74.47    -89.45                                   
REMARK 500  8 ARG A  13       44.11   -103.10                                   
REMARK 500  8 LEU A  29      -91.55   -149.16                                   
REMARK 500  8 SER A  31       84.96   -151.79                                   
REMARK 500  8 SER A  32      -95.85    -89.26                                   
REMARK 500  8 GLU A  33       69.12   -162.87                                   
REMARK 500  8 THR A  43      -79.76    -90.93                                   
REMARK 500  9 THR A   2      -83.44   -118.95                                   
REMARK 500  9 TYR A  10      108.05   -163.43                                   
REMARK 500  9 THR A  14     -162.91   -112.97                                   
REMARK 500  9 ASP A  16      -65.43   -120.23                                   
REMARK 500  9 ASP A  17     -167.34   -103.88                                   
REMARK 500  9 LEU A  18     -142.76   -140.06                                   
REMARK 500  9 GLU A  24     -155.15   -105.66                                   
REMARK 500  9 LEU A  29      -71.10   -116.60                                   
REMARK 500  9 SER A  32      -72.89   -117.85                                   
REMARK 500  9 GLU A  33      -79.93   -127.88                                   
REMARK 500  9 ASP A  35      -81.37   -163.91                                   
REMARK 500  9 THR A  44      -69.35   -108.24                                   
REMARK 500  9 SER A  52       42.49    -95.82                                   
REMARK 500  9 VAL A  58      -87.76   -105.83                                   
REMARK 500 10 LEU A   7      -75.35   -120.64                                   
REMARK 500 10 ASP A  17      104.12   -170.80                                   
REMARK 500 10 LEU A  29      -81.92   -144.10                                   
REMARK 500 10 SER A  31      100.81   -164.18                                   
REMARK 500 10 GLU A  33      -77.99   -139.04                                   
REMARK 500 10 ASP A  35      -60.74   -172.25                                   
REMARK 500 10 ALA A  39     -157.18   -167.71                                   
REMARK 500 10 THR A  44      -73.91   -129.04                                   
REMARK 500 10 SER A  52       59.00   -106.28                                   
REMARK 500 11 ASP A  17     -163.90   -108.99                                   
REMARK 500 11 LEU A  29      -55.02   -157.74                                   
REMARK 500 11 GLU A  33      -75.98   -137.56                                   
REMARK 500 11 LEU A  42       31.31    -87.26                                   
REMARK 500 11 THR A  43      -63.33   -137.03                                   
REMARK 500 11 VAL A  58       62.98   -107.39                                   
REMARK 500 12 THR A  14     -158.88    -83.35                                   
REMARK 500 12 ASP A  16      -51.31   -150.32                                   
REMARK 500 12 PHE A  20     -159.00   -113.58                                   
REMARK 500 12 LEU A  29      -73.65   -136.17                                   
REMARK 500 12 SER A  31       55.73   -152.57                                   
REMARK 500 12 SER A  32     -107.01    -80.71                                   
REMARK 500 12 GLU A  33       69.66   -172.93                                   
REMARK 500 12 SER A  52       48.00    -95.21                                   
REMARK 500 13 THR A   2       50.56    -99.60                                   
REMARK 500 13 ASP A  16      -64.20    -97.16                                   
REMARK 500 13 LEU A  29      -86.34   -126.45                                   
REMARK 500 13 SER A  32      -91.22   -123.36                                   
REMARK 500 13 ASP A  35      -71.81   -163.55                                   
REMARK 500 13 THR A  43      -51.39   -125.55                                   
REMARK 500 13 THR A  44      -73.34   -105.44                                   
REMARK 500 13 VAL A  58      -78.39    -95.61                                   
REMARK 500 14 ALA A  12     -162.13   -128.80                                   
REMARK 500 14 ARG A  13       48.97   -163.29                                   
REMARK 500 14 LEU A  18     -159.98   -114.30                                   
REMARK 500 14 LEU A  29      -64.29   -138.28                                   
REMARK 500 14 SER A  31       77.77   -157.55                                   
REMARK 500 14 SER A  32      -92.86    -80.70                                   
REMARK 500 14 ASP A  35      -76.47   -168.49                                   
REMARK 500 14 THR A  43      -77.33   -118.01                                   
REMARK 500 15 PHE A  26      115.46   -164.94                                   
REMARK 500 15 LEU A  29      -65.34   -132.82                                   
REMARK 500 15 SER A  31       77.45   -163.65                                   
REMARK 500 15 SER A  32      -82.82    -93.52                                   
REMARK 500 15 GLU A  33      -71.62   -138.60                                   
REMARK 500 15 ASP A  35      -87.80   -157.19                                   
REMARK 500 15 ALA A  39     -159.29   -163.91                                   
REMARK 500 15 TYR A  54       41.43   -109.39                                   
REMARK 500 16 THR A   2       63.88   -109.63                                   
REMARK 500 16 ASP A  16      -77.61   -103.62                                   
REMARK 500 16 LEU A  29      -96.02   -136.88                                   
REMARK 500 16 SER A  32       50.52   -141.17                                   
REMARK 500 16 GLU A  33      -77.91   -137.95                                   
REMARK 500 16 TRP A  37     -159.75   -126.17                                   
REMARK 500 16 ALA A  39      103.29   -162.89                                   
REMARK 500 16 THR A  43      -76.30    -92.20                                   
REMARK 500 16 VAL A  58      -64.60    -95.97                                   
REMARK 500 17 GLU A  24     -167.46   -100.13                                   
REMARK 500 17 LEU A  29      -72.94   -145.14                                   
REMARK 500 17 SER A  31       84.60   -165.96                                   
REMARK 500 17 SER A  32      -87.66   -121.44                                   
REMARK 500 17 GLU A  33      -96.43    -78.79                                   
REMARK 500 17 ASP A  35      -83.89    176.28                                   
REMARK 500 17 SER A  52       49.91    -95.50                                   
REMARK 500 18 LEU A   7      -75.59    -85.08                                   
REMARK 500 18 ASP A  16      -68.83   -138.08                                   
REMARK 500 18 GLU A  24     -165.29   -123.17                                   
REMARK 500 18 LEU A  29      -62.16   -168.87                                   
REMARK 500 18 SER A  31       81.66   -167.51                                   
REMARK 500 18 SER A  32      -70.43    -96.95                                   
REMARK 500 18 GLU A  33     -118.46   -120.23                                   
REMARK 500 18 ASP A  35      -79.03   -163.41                                   
REMARK 500 18 THR A  43      -81.65   -109.50                                   
REMARK 500 18 TYR A  54       57.06   -118.69                                   
REMARK 500 19 THR A   2       51.17   -108.88                                   
REMARK 500 19 LEU A  29      -64.71   -122.50                                   
REMARK 500 19 SER A  31       52.60   -163.11                                   
REMARK 500 19 SER A  32      -95.18    -79.72                                   
REMARK 500 19 GLU A  33      -91.33    -90.94                                   
REMARK 500 19 ASP A  35      -51.88   -174.55                                   
REMARK 500 19 THR A  44      -65.22    -93.13                                   
REMARK 500 19 SER A  52       42.95    -96.56                                   
REMARK 500 20 THR A   2       44.00   -108.17                                   
REMARK 500 20 LEU A   7      -72.72   -121.02                                   
REMARK 500 20 ARG A  13       24.42   -151.30                                   
REMARK 500 20 ASP A  16      -75.62    -87.91                                   
REMARK 500 20 LEU A  29      -79.31   -143.23                                   
REMARK 500 20 SER A  31       75.03   -162.40                                   
REMARK 500 20 GLU A  33       91.45     59.30                                   
REMARK 500 20 THR A  43      -81.12    -89.49                                   
REMARK 500 20 THR A  44      -67.83    -90.48                                   
REMARK 500 20 VAL A  55     -163.64   -127.87                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1NYF   RELATED DB: PDB                                   
REMARK 900 NMR STUDY OF THE SH3 DOMAIN FROM FYN PROTO-ONCOGENE                  
REMARK 900 TYROSINE KINASE                                                      
REMARK 900 RELATED ID: 1SHF   RELATED DB: PDB                                   
REMARK 900 FYN PROTO-ONCOGENE TYROSINE KINASE (SH3 DOMAIN)                      
DBREF  1ZBJ A    1    59  UNP    P06241   FYN_HUMAN       83    141             
SEQRES   1 A   59  VAL THR LEU PHE VAL ALA LEU TYR ASP TYR GLU ALA ARG          
SEQRES   2 A   59  THR GLU ASP ASP LEU SER PHE HIS LYS GLY GLU LYS PHE          
SEQRES   3 A   59  GLN ILE LEU ASN SER SER GLU GLY ASP TRP TRP GLU ALA          
SEQRES   4 A   59  ARG SER LEU THR THR GLY GLU THR GLY TYR ILE PRO SER          
SEQRES   5 A   59  ASN TYR VAL ALA PRO VAL ASP                                  
SHEET    1   A 2 PHE A   4  VAL A   5  0                                        
SHEET    2   A 2 LYS A  25  PHE A  26 -1  O  PHE A  26   N  PHE A   4           
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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