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Entry: 1AOT
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Original site: 1AOT 
HEADER    COMPLEX (PROTO-ONCOGENE/EARLY PROTEIN)  10-JUL-97   1AOT              
TITLE     NMR STRUCTURE OF THE FYN SH2 DOMAIN COMPLEXED WITH A                  
TITLE    2 PHOSPHOTYROSYL PEPTIDE, MINIMIZED AVERAGE STRUCTURE                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FYN PROTEIN-TYROSINE KINASE;                               
COMPND   3 CHAIN: F;                                                            
COMPND   4 FRAGMENT: SH2 DOMAIN;                                                
COMPND   5 SYNONYM: SRC HOMOLOGY 2 DOMAIN;                                      
COMPND   6 EC: 2.7.1.112;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES;                                                       
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: PHOSPHOTYROSYL PEPTIDE;                                    
COMPND  11 CHAIN: P                                                             
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 GENE: LYSS;                                                          
SOURCE   7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   9 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE  10 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;                      
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PRK172;                                   
SOURCE  12 EXPRESSION_SYSTEM_GENE: LYSS;                                        
SOURCE  13 MOL_ID: 2;                                                           
SOURCE  14 ORGANISM_SCIENTIFIC: HAMSTER POLYOMAVIRUS;                           
SOURCE  15 ORGANISM_TAXID: 10626                                                
KEYWDS    SH2 DOMAIN, SIGNAL TRANSDUCTION, PEPTIDE COMPLEX, COMPLEX             
KEYWDS   2 (PROTO-ONCOGENE/EARLY PROTEIN)                                       
EXPDTA    SOLUTION NMR                                                          
AUTHOR    T.D.MULHERN,G.L.SHAW,C.J.MORTON,A.J.DAY,I.D.CAMPBELL                  
REVDAT   2   24-FEB-09 1AOT    1       VERSN                                    
REVDAT   1   14-JAN-98 1AOT    0                                                
JRNL        AUTH   T.D.MULHERN,G.L.SHAW,C.J.MORTON,A.J.DAY,                     
JRNL        AUTH 2 I.D.CAMPBELL                                                 
JRNL        TITL   THE SH2 DOMAIN FROM THE TYROSINE KINASE FYN IN               
JRNL        TITL 2 COMPLEX WITH A PHOSPHOTYROSYL PEPTIDE REVEALS                
JRNL        TITL 3 INSIGHTS INTO DOMAIN STABILITY AND BINDING                   
JRNL        TITL 4 SPECIFICITY.                                                 
JRNL        REF    STRUCTURE                     V.   5  1313 1997              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   9351806                                                      
JRNL        DOI    10.1016/S0969-2126(97)00283-9                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   A.PINTAR,M.HENSMANN,K.JUMEL,M.PITKEATHLY,                    
REMARK   1  AUTH 2 S.E.HARDING,I.D.CAMPBELL                                     
REMARK   1  TITL   SOLUTION STUDIES OF THE SH2 DOMAIN FROM THE FYN              
REMARK   1  TITL 2 TYROSINE KINASE: SECONDARY STRUCTURE, BACKBONE               
REMARK   1  TITL 3 DYNAMICS AND PROTEIN ASSOCIATION                             
REMARK   1  REF    EUR.BIOPHYS.J.                V.  24   371 1996              
REMARK   1  REFN                   ISSN 0175-7571                               
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: REFINEMENT DETAILS CAN BE FOUND IN        
REMARK   3  THE JRNL CITATION ABOVE.                                            
REMARK   4                                                                      
REMARK   4 1AOT 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) : 293                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NOESY, DQF-COSY, TOCSY, HSQC,      
REMARK 210                                   NOESY-HSQC, TOCSY-HSQC,            
REMARK 210                                   CBCA(CO)NH, HCCH-TOCSY, XF-        
REMARK 210                                   NOESY, XF-TOCSY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ, 750 MHZ          
REMARK 210  SPECTROMETER MODEL             : OMEGA                              
REMARK 210  SPECTROMETER MANUFACTURER      : HOME-BUILT                         
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR                             
REMARK 210   METHOD USED                   : DYNAMICAL SIMULATED ANNEALING      
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST VIOLATIONS                   
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    ILE F   2     -167.89    -54.56                                   
REMARK 500    ALA F   4       26.97     44.55                                   
REMARK 500    GLU F   5       41.13   -179.53                                   
REMARK 500    GLU F   6      -69.08   -162.31                                   
REMARK 500    LYS F  11       69.30   -105.44                                   
REMARK 500    PHE F  24      110.71     57.68                                   
REMARK 500    PRO F  27     -159.14    -78.14                                   
REMARK 500    ARG F  34      158.71    177.58                                   
REMARK 500    ASP F  52       44.22    -85.10                                   
REMARK 500    MET F  53       20.41   -161.80                                   
REMARK 500    LYS F  54      -29.63   -174.73                                   
REMARK 500    LYS F  59     -166.62   -104.22                                   
REMARK 500    ALA F  94      -20.16     93.19                                   
REMARK 500    LEU F 100     -175.23    -49.02                                   
REMARK 500    PRO F 103     -159.92    -78.03                                   
REMARK 500    PRO P 208     -169.97    -78.20                                   
REMARK 500    ILE P 209       31.16   -175.48                                   
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    ARG F  19         0.09    SIDE_CHAIN                              
REMARK 500    ARG F  28         0.22    SIDE_CHAIN                              
REMARK 500    ARG F  34         0.14    SIDE_CHAIN                              
REMARK 500    ARG F  48         0.13    SIDE_CHAIN                              
REMARK 500    ARG F  76         0.31    SIDE_CHAIN                              
REMARK 500    ARG F  92         0.29    SIDE_CHAIN                              
REMARK 500    ARG F  99         0.20    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: PTR                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: PHOSPHOTYROSINE BINDING SITE.                      
REMARK 800 SITE_IDENTIFIER: 3IB                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: +3 ILE BINDING SITE.                               
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1AOU   RELATED DB: PDB                                   
DBREF  1AOT F    1   106  UNP    P06241   FYN_HUMAN      142    247             
DBREF  1AOT P  201   211  UNP    P03079   TAMI_POVHA     321    331             
SEQADV 1AOT SER F   97  UNP  P06241    CYS   238 ENGINEERED                     
SEQADV 1AOT SER F   98  UNP  P06241    CYS   239 ENGINEERED                     
SEQADV 1AOT SER F  104  UNP  P06241    CYS   245 ENGINEERED                     
SEQRES   1 F  106  SER ILE GLN ALA GLU GLU TRP TYR PHE GLY LYS LEU GLY          
SEQRES   2 F  106  ARG LYS ASP ALA GLU ARG GLN LEU LEU SER PHE GLY ASN          
SEQRES   3 F  106  PRO ARG GLY THR PHE LEU ILE ARG GLU SER GLU THR THR          
SEQRES   4 F  106  LYS GLY ALA TYR SER LEU SER ILE ARG ASP TRP ASP ASP          
SEQRES   5 F  106  MET LYS GLY ASP HIS VAL LYS HIS TYR LYS ILE ARG LYS          
SEQRES   6 F  106  LEU ASP ASN GLY GLY TYR TYR ILE THR THR ARG ALA GLN          
SEQRES   7 F  106  PHE GLU THR LEU GLN GLN LEU VAL GLN HIS TYR SER GLU          
SEQRES   8 F  106  ARG ALA ALA GLY LEU SER SER ARG LEU VAL VAL PRO SER          
SEQRES   9 F  106  HIS LYS                                                      
SEQRES   1 P   11  GLU PRO GLN PTR GLU GLU ILE PRO ILE TYR LEU                  
MODRES 1AOT PTR P  204  TYR  O-PHOSPHOTYROSINE                                  
HET    PTR  P 204      24                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   2  PTR    C9 H12 N O6 P                                                
HELIX    1   1 ARG F   14  LEU F   22  1                                   9    
HELIX    2   2 LEU F   82  TYR F   89  1                                   8    
SHEET    1   A 2 SER F  46  ARG F  48  0                                        
SHEET    2   A 2 VAL F  58  HIS F  60 -1  N  LYS F  59   O  ILE F  47           
SHEET    1   B 2 ARG F  64  LEU F  66  0                                        
SHEET    2   B 2 GLY F  70  TYR F  72 -1  N  TYR F  72   O  ARG F  64           
LINK         N   PTR P 204                 C   GLN P 203     1555   1555  1.31  
LINK         C   PTR P 204                 N   GLU P 205     1555   1555  1.31  
SITE     1 PTR  7 ARG F  34  SER F  36  THR F  38  SER F  44                    
SITE     2 PTR  7 HIS F  60  TYR F  61  LYS F  62                               
SITE     1 3IB  5 TYR F  61  ILE F  73  THR F  74  GLY F  95                    
SITE     2 3IB  5 LEU F  96                                                     
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                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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