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Database: PDB
Entry: 1NYG
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HEADER    PHOSPHOTRANSFERASE                      22-APR-96   1NYG              
TITLE     NMR STUDY OF THE SH3 DOMAIN FROM FYN PROTO-ONCOGENE                   
TITLE    2 TYROSINE KINASE, FAMILY OF 20 STRUCTURES                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FYN;                                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SH3 DOMAIN, RESIDUES 82 - 148;                             
COMPND   5 EC: 2.7.1.112;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES;                                                       
COMPND   8 OTHER_DETAILS: N-TERMINAL GS FROM EXPRESSION SYSTEM                  
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 CELL_LINE: BL21;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PGEX                                      
KEYWDS    SH3 DOMAIN, POLYPROLINE-BINDING, PHOSPHOTRANSFERASE                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    C.J.MORTON,D.J.R.PUGH,I.D.CAMPBELL                                    
REVDAT   2   24-FEB-09 1NYG    1       VERSN                                    
REVDAT   1   08-NOV-96 1NYG    0                                                
JRNL        AUTH   C.J.MORTON,D.J.PUGH,E.L.BROWN,J.D.KAHMANN,                   
JRNL        AUTH 2 D.A.RENZONI,I.D.CAMPBELL                                     
JRNL        TITL   SOLUTION STRUCTURE AND PEPTIDE BINDING OF THE SH3            
JRNL        TITL 2 DOMAIN FROM HUMAN FYN.                                       
JRNL        REF    STRUCTURE                     V.   4   705 1996              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   8805554                                                      
JRNL        DOI    10.1016/S0969-2126(96)00076-7                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   M.E.NOBLE,A.MUSACCHIO,M.SARASTE,S.A.COURTNEIDGE,             
REMARK   1  AUTH 2 R.K.WIERENGA                                                 
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE SH3 DOMAIN IN HUMAN FYN;            
REMARK   1  TITL 2 COMPARISON OF THE THREE-DIMENSIONAL STRUCTURES OF            
REMARK   1  TITL 3 SH3 DOMAINS IN TYROSINE KINASES AND SPECTRIN                 
REMARK   1  REF    EMBO J.                       V.  12  2617 1993              
REMARK   1  REFN                   ISSN 0261-4189                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1NYG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
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                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
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 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 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     THR A    82                                                      
REMARK 465     GLY A    83                                                      
REMARK 465     ASP A   142                                                      
REMARK 465     SER A   143                                                      
REMARK 465     ILE A   144                                                      
REMARK 465     GLN A   145                                                      
REMARK 465     ALA A   146                                                      
REMARK 465     GLU A   147                                                      
REMARK 465     GLU A   148                                                      
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 THR A  85       86.69   -150.46                                   
REMARK 500  1 ALA A  95      103.73    -41.85                                   
REMARK 500  1 SER A 114      -81.96   -109.39                                   
REMARK 500  1 GLU A 116     -161.77     40.15                                   
REMARK 500  1 ASP A 118      -36.50   -176.59                                   
REMARK 500  2 ALA A  95       96.47    -52.25                                   
REMARK 500  2 THR A  97     -169.75   -119.66                                   
REMARK 500  2 PHE A 103     -178.36   -172.83                                   
REMARK 500  2 SER A 114       84.95   -155.79                                   
REMARK 500  2 SER A 115      -79.25   -119.68                                   
REMARK 500  2 GLU A 116     -166.28   -106.18                                   
REMARK 500  3 THR A  85       65.23   -162.12                                   
REMARK 500  3 ALA A  95       93.22    -46.53                                   
REMARK 500  3 PHE A 103     -173.03   -178.64                                   
REMARK 500  3 SER A 114       82.90   -161.52                                   
REMARK 500  3 SER A 115       23.22   -160.55                                   
REMARK 500  4 ALA A  95      107.58    -56.96                                   
REMARK 500  4 ASP A 118      -74.46   -160.23                                   
REMARK 500  4 THR A 126      -64.64   -102.33                                   
REMARK 500  5 PHE A 103     -169.99   -161.98                                   
REMARK 500  5 THR A 127      -67.85    -91.79                                   
REMARK 500  6 THR A  85       79.97   -150.85                                   
REMARK 500  6 ALA A  95       96.48    -42.05                                   
REMARK 500  6 SER A 114       23.30   -150.77                                   
REMARK 500  6 ASP A 118      -41.56   -175.41                                   
REMARK 500  7 THR A  85       63.90   -171.27                                   
REMARK 500  7 PHE A 103     -173.75   -174.48                                   
REMARK 500  7 SER A 114       87.28   -163.86                                   
REMARK 500  7 SER A 115       53.79    -92.44                                   
REMARK 500  7 GLU A 116      100.55     49.40                                   
REMARK 500  8 ALA A  95      108.28    -48.25                                   
REMARK 500  8 PHE A 103     -172.51   -179.22                                   
REMARK 500  8 SER A 114     -102.11   -118.45                                   
REMARK 500  8 SER A 115       47.27     38.64                                   
REMARK 500  8 ASP A 118       25.10   -152.23                                   
REMARK 500  9 ALA A  95       97.88    -51.64                                   
REMARK 500  9 SER A 114       70.66   -116.97                                   
REMARK 500  9 SER A 115      -81.13    -89.06                                   
REMARK 500  9 ASP A 118      -55.47   -139.99                                   
REMARK 500 10 ALA A  95      107.66    -56.46                                   
REMARK 500 10 PHE A 103     -173.10   -175.21                                   
REMARK 500 10 SER A 114       48.55   -107.41                                   
REMARK 500 10 GLU A 116     -166.06   -104.65                                   
REMARK 500 11 THR A  85       87.90   -164.75                                   
REMARK 500 11 LYS A 105      109.73    -55.76                                   
REMARK 500 11 ILE A 111      101.03    -50.23                                   
REMARK 500 11 SER A 114      -87.20   -152.01                                   
REMARK 500 11 SER A 115       27.58     44.41                                   
REMARK 500 11 ASP A 118      -39.20    175.74                                   
REMARK 500 12 THR A  85       66.51   -154.12                                   
REMARK 500 12 PHE A 103     -171.34    174.39                                   
REMARK 500 12 SER A 114      -79.19    -96.92                                   
REMARK 500 12 GLU A 116     -173.11     46.94                                   
REMARK 500 12 ASP A 118      -49.21   -170.61                                   
REMARK 500 12 THR A 126      -70.46    -86.89                                   
REMARK 500 13 PHE A 103     -176.31   -178.88                                   
REMARK 500 13 ASP A 118      -53.44   -176.76                                   
REMARK 500 13 THR A 126      -70.26    -84.77                                   
REMARK 500 14 ALA A  95      103.56    -53.16                                   
REMARK 500 14 PHE A 103     -174.29   -174.01                                   
REMARK 500 14 SER A 115      -84.33    -93.63                                   
REMARK 500 14 ASP A 118      -63.71   -176.73                                   
REMARK 500 15 THR A  85       85.63   -168.83                                   
REMARK 500 15 PHE A 103     -174.93    179.79                                   
REMARK 500 15 SER A 114       84.01   -150.83                                   
REMARK 500 15 SER A 115      -78.96    -97.38                                   
REMARK 500 15 GLU A 116     -169.25   -127.91                                   
REMARK 500 16 SER A 102      138.53     77.18                                   
REMARK 500 16 PHE A 103     -171.99   -177.53                                   
REMARK 500 16 SER A 114      -77.21   -136.20                                   
REMARK 500 16 GLU A 116       95.14     44.62                                   
REMARK 500 16 ASP A 118      -36.96   -164.60                                   
REMARK 500 16 THR A 126      -73.30    -91.99                                   
REMARK 500 17 GLU A  94       69.32   -115.51                                   
REMARK 500 17 SER A 114       36.95   -142.44                                   
REMARK 500 18 GLU A  94       73.70   -111.07                                   
REMARK 500 18 GLU A 116     -171.85    -65.68                                   
REMARK 500 19 ALA A  95       95.77    -42.96                                   
REMARK 500 19 PHE A 103     -169.99   -177.28                                   
REMARK 500 19 SER A 115       33.26   -169.27                                   
REMARK 500 20 PHE A 103     -169.78   -168.04                                   
REMARK 500 20 GLU A 116     -163.33    -72.46                                   
REMARK 500 20 ASP A 118      -36.95    178.55                                   
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  1 ARG A  96         0.29    SIDE_CHAIN                              
REMARK 500  1 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500  2 ARG A  96         0.12    SIDE_CHAIN                              
REMARK 500  2 ARG A 123         0.22    SIDE_CHAIN                              
REMARK 500  3 ARG A  96         0.31    SIDE_CHAIN                              
REMARK 500  3 ARG A 123         0.20    SIDE_CHAIN                              
REMARK 500  4 ARG A  96         0.32    SIDE_CHAIN                              
REMARK 500  4 ARG A 123         0.26    SIDE_CHAIN                              
REMARK 500  5 ARG A  96         0.28    SIDE_CHAIN                              
REMARK 500  5 ARG A 123         0.26    SIDE_CHAIN                              
REMARK 500  6 ARG A  96         0.24    SIDE_CHAIN                              
REMARK 500  6 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500  7 ARG A  96         0.23    SIDE_CHAIN                              
REMARK 500  7 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500  8 ARG A  96         0.25    SIDE_CHAIN                              
REMARK 500  8 ARG A 123         0.30    SIDE_CHAIN                              
REMARK 500  9 ARG A  96         0.14    SIDE_CHAIN                              
REMARK 500  9 ARG A 123         0.27    SIDE_CHAIN                              
REMARK 500 10 ARG A  96         0.25    SIDE_CHAIN                              
REMARK 500 10 ARG A 123         0.27    SIDE_CHAIN                              
REMARK 500 11 ARG A  96         0.09    SIDE_CHAIN                              
REMARK 500 11 ARG A 123         0.25    SIDE_CHAIN                              
REMARK 500 12 ARG A  96         0.32    SIDE_CHAIN                              
REMARK 500 12 ARG A 123         0.23    SIDE_CHAIN                              
REMARK 500 13 ARG A  96         0.32    SIDE_CHAIN                              
REMARK 500 13 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500 14 ARG A  96         0.27    SIDE_CHAIN                              
REMARK 500 14 ARG A 123         0.28    SIDE_CHAIN                              
REMARK 500 15 ARG A  96         0.30    SIDE_CHAIN                              
REMARK 500 15 ARG A 123         0.08    SIDE_CHAIN                              
REMARK 500 16 ARG A  96         0.26    SIDE_CHAIN                              
REMARK 500 16 ARG A 123         0.32    SIDE_CHAIN                              
REMARK 500 17 ARG A  96         0.30    SIDE_CHAIN                              
REMARK 500 17 ARG A 123         0.17    SIDE_CHAIN                              
REMARK 500 18 ARG A  96         0.19    SIDE_CHAIN                              
REMARK 500 18 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500 19 ARG A 123         0.31    SIDE_CHAIN                              
REMARK 500 20 ARG A  96         0.32    SIDE_CHAIN                              
REMARK 500 20 ARG A 123         0.30    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1NYF   RELATED DB: PDB                                   
DBREF  1NYG A   82   148  UNP    P06241   FYN_HUMAN       81    147             
SEQRES   1 A   67  THR GLY VAL THR LEU PHE VAL ALA LEU TYR ASP TYR GLU          
SEQRES   2 A   67  ALA ARG THR GLU ASP ASP LEU SER PHE HIS LYS GLY GLU          
SEQRES   3 A   67  LYS PHE GLN ILE LEU ASN SER SER GLU GLY ASP TRP TRP          
SEQRES   4 A   67  GLU ALA ARG SER LEU THR THR GLY GLU THR GLY TYR ILE          
SEQRES   5 A   67  PRO SER ASN TYR VAL ALA PRO VAL ASP SER ILE GLN ALA          
SEQRES   6 A   67  GLU GLU                                                      
HELIX    1  HA PRO A  134  TYR A  137  5                                   4    
SHEET    1  S1 3 LYS A 108  LEU A 112  0                                        
SHEET    2  S1 3 LEU A  86  ALA A  89 -1  N  PHE A  87   O  PHE A 109           
SHEET    3  S1 3 VAL A 138  PRO A 140 -1  O  ALA A 139   N  VAL A  88           
SHEET    1  S2 3 ASN A 113  SER A 114  0                                        
SHEET    2  S2 3 TRP A 119  SER A 124 -1  N  GLU A 121   O  ASN A 113           
SHEET    3  S2 3 THR A 130  ILE A 133 -1  O  ILE A 133   N  TRP A 120           
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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