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Database: PDB
Entry: 2MRK
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Original site: 2MRK 
HEADER    TRANSFERASE                             09-JUL-14   2MRK              
TITLE     FYN SH2 DOMAIN IN COMPLEX WITH THE NATURAL INHIBITORY PHOSPHOTYROSINE 
TITLE    2 PEPTIDE                                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE FYN;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 149-248;                                      
COMPND   5 SYNONYM: PROTO-ONCOGENE SYN, PROTO-ONCOGENE C-FYN, SRC-LIKE KINASE,  
COMPND   6 SLK, P59-FYN;                                                        
COMPND   7 EC: 2.7.10.2;                                                        
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: C-TERMINAL TYROSINE-PROTEIN KINASE FYN;                    
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: UNP RESIDUES 528-537;                                      
COMPND  13 SYNONYM: PROTO-ONCOGENE SYN, PROTO-ONCOGENE C-FYN, SRC-LIKE KINASE,  
COMPND  14 SLK, P59-FYN;                                                        
COMPND  15 EC: 2.7.10.2;                                                        
COMPND  16 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;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET15B;                                    
SOURCE   9 OTHER_DETAILS: THE SH2 DOMAIN FROM HUMAN P59FYN IS REPRESENTED BY    
SOURCE  10 RESIDUES 149-248.;                                                   
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 OTHER_DETAILS: THE NATURAL INHIBITORY PEPTIDE IS A 10-RESIDUE        
SOURCE  16 PHOSPHOTYROSINE SEGMENT FROM THE C-TERMINAL REGION OF THE FYN        
SOURCE  17 KINASE.                                                              
KEYWDS    PHOSPHORYLATED PEPTIDE, FYN KINASE, SH2 DOMAIN, SRC KINASE,           
KEYWDS   2 TRANSFERASE                                                          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    27                                                                    
AUTHOR    R.HUCULECI,L.BUTS,A.J.LENAERTS,N.VAN NULAND                           
REVDAT   3   14-DEC-16 2MRK    1       JRNL                                     
REVDAT   2   26-OCT-16 2MRK    1       JRNL                                     
REVDAT   1   15-JUL-15 2MRK    0                                                
JRNL        AUTH   R.HUCULECI,E.CILIA,A.LYCZEK,L.BUTS,K.HOUBEN,M.A.SEELIGER,    
JRNL        AUTH 2 N.VAN NULAND,T.LENAERTS                                      
JRNL        TITL   DYNAMICALLY COUPLED RESIDUES WITHIN THE SH2 DOMAIN OF FYN    
JRNL        TITL 2 ARE KEY TO UNLOCKING ITS ACTIVITY.                           
JRNL        REF    STRUCTURE                     V.  24  1947 2016              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   27692963                                                     
JRNL        DOI    10.1016/J.STR.2016.08.016                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK, CNS                                         
REMARK   3   AUTHORS     : ALEXANDRE BONVIN (HADDOCK), BRUNGER, ADAMS, CLORE,   
REMARK   3                 GROS, NILGES AND READ (CNS)                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HADDOCK RUNS UNDER CNS                    
REMARK   4                                                                      
REMARK   4 2MRK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-AUG-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB103967.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.50                               
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.93 MM [U-99% 13C; U-99% 15N]     
REMARK 210                                   PROTEIN_1, 1.2 MM PROTEIN_2, 93%   
REMARK 210                                   H2O/7% D2O                         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H NOESY; 2D 1H-1H TOCSY     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : VARIAN NMR SYSTEMS                 
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, CCPNMR, HADDOCK, CNS      
REMARK 210   METHOD USED                   : SIMULATED ANNEALING, SIMULATED     
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 27                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST 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 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
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  HH22  ARG A   176     O1P  PTR B     4              1.55            
REMARK 500   OD2  ASP A   191     HZ1  LYS A   201              1.58            
REMARK 500  HH21  ARG A   156     O3P  PTR B     4              1.59            
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 LYS A 153       58.93   -110.56                                   
REMARK 500  1 ARG A 156      -73.05    -94.85                                   
REMARK 500  1 PRO A 169     -174.77    -65.73                                   
REMARK 500  1 ASP A 198      106.16   -170.46                                   
REMARK 500  1 PRO A 245      -85.93    -72.97                                   
REMARK 500  1 HIS A 247       56.12   -155.30                                   
REMARK 500  2 LYS A 153       63.25   -111.19                                   
REMARK 500  2 ARG A 156      -87.11   -124.12                                   
REMARK 500  2 TRP A 192     -167.36   -122.75                                   
REMARK 500  2 ASP A 198      107.29   -178.67                                   
REMARK 500  2 ALA A 219       89.29   -163.48                                   
REMARK 500  2 PRO A 245      -91.93    -76.09                                   
REMARK 500  2 GLN B   5      120.65   -172.86                                   
REMARK 500  3 LYS A 153       58.18   -116.07                                   
REMARK 500  3 ARG A 156      -75.32   -117.55                                   
REMARK 500  3 SER A 165      -73.90    -75.09                                   
REMARK 500  3 ASP A 198      104.85   -165.11                                   
REMARK 500  3 ALA A 219      100.71   -164.42                                   
REMARK 500  3 VAL A 243       76.91   -114.68                                   
REMARK 500  3 PRO A 245      -72.36    -76.65                                   
REMARK 500  3 PRO B   6      -91.63    -69.12                                   
REMARK 500  4 LYS A 153       72.25   -113.25                                   
REMARK 500  4 ARG A 156      -85.56   -125.05                                   
REMARK 500  4 PRO A 169     -177.03    -67.91                                   
REMARK 500  4 ARG A 176     -155.58   -152.94                                   
REMARK 500  4 TRP A 192     -167.87   -129.43                                   
REMARK 500  4 ASP A 198      102.85   -172.64                                   
REMARK 500  4 PRO A 245      -86.46    -73.74                                   
REMARK 500  4 CYS A 246      136.25    179.85                                   
REMARK 500  4 ASN B   9      137.12   -173.25                                   
REMARK 500  5 ARG A 156      -67.98    -95.66                                   
REMARK 500  5 PRO A 169     -175.43    -66.34                                   
REMARK 500  5 ARG A 176     -156.11   -148.51                                   
REMARK 500  5 TRP A 192     -165.56   -128.16                                   
REMARK 500  5 ASP A 198      104.74   -179.41                                   
REMARK 500  5 PRO A 245      -78.89    -72.39                                   
REMARK 500  5 CYS A 246      148.35   -173.51                                   
REMARK 500  5 ASN B   9      -54.54   -148.46                                   
REMARK 500  6 ARG A 156      -76.16   -109.99                                   
REMARK 500  6 PRO A 169     -168.96    -79.25                                   
REMARK 500  6 TRP A 192     -168.75   -120.73                                   
REMARK 500  6 ASP A 198      107.02    178.37                                   
REMARK 500  6 VAL A 243       53.58   -109.02                                   
REMARK 500  6 PRO A 245      -91.64    -78.27                                   
REMARK 500  6 CYS A 246      113.06   -176.39                                   
REMARK 500  6 PTR B   4       35.86    -77.05                                   
REMARK 500  7 ARG A 156      -81.14    -95.26                                   
REMARK 500  7 PRO A 169     -166.78    -72.41                                   
REMARK 500  7 TRP A 192     -164.61   -122.92                                   
REMARK 500  7 ASP A 198       98.56   -178.00                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     198 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17368   RELATED DB: BMRB                                 
REMARK 900 FYN SH2 FREE STATE                                                   
REMARK 900 RELATED ID: 2MQI   RELATED DB: PDB                                   
REMARK 900 FYN SH2 FREE STATE                                                   
REMARK 900 RELATED ID: 17369   RELATED DB: BMRB                                 
REMARK 900 FYN SH2 IN COMPLEX WITH THE HIGH AFFINITY INHIBITORY PEPTIDE         
REMARK 900 RELATED ID: 25081   RELATED DB: BMRB                                 
REMARK 900 FYN SH2 DOMAIN BOUND TO THE NATURAL INHIBITORY PEPTIDE               
REMARK 900 RELATED ID: 2MRJ   RELATED DB: PDB                                   
REMARK 900 FYN SH2 DOMAIN BOUND TO THE NATURAL INHIBITORY PEPTIDE               
REMARK 900 RELATED ID: 25082   RELATED DB: BMRB                                 
DBREF  2MRK A  149   248  UNP    P06241   FYN_HUMAN      149    248             
DBREF  2MRK B    1    10  UNP    P06241   FYN_HUMAN      528    537             
SEQRES   1 A  100  TRP TYR PHE GLY LYS LEU GLY ARG LYS ASP ALA GLU ARG          
SEQRES   2 A  100  GLN LEU LEU SER PHE GLY ASN PRO ARG GLY THR PHE LEU          
SEQRES   3 A  100  ILE ARG GLU SER GLU THR THR LYS GLY ALA TYR SER LEU          
SEQRES   4 A  100  SER ILE ARG ASP TRP ASP ASP MET LYS GLY ASP HIS VAL          
SEQRES   5 A  100  LYS HIS TYR LYS ILE ARG LYS LEU ASP ASN GLY GLY TYR          
SEQRES   6 A  100  TYR ILE THR THR ARG ALA GLN PHE GLU THR LEU GLN GLN          
SEQRES   7 A  100  LEU VAL GLN HIS TYR SER GLU ARG ALA ALA GLY LEU CYS          
SEQRES   8 A  100  CYS ARG LEU VAL VAL PRO CYS HIS LYS                          
SEQRES   1 B   10  GLU PRO GLN PTR GLN PRO GLY GLU ASN LEU                      
MODRES 2MRK PTR B    4  TYR  O-PHOSPHOTYROSINE                                  
HET    PTR  B   4      24                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   2  PTR    C9 H12 N O6 P                                                
HELIX    1   1 ARG A  156  LEU A  163  1                                   8    
HELIX    2   2 THR A  223  SER A  232  1                                  10    
SHEET    1   A 3 PHE A 173  LEU A 174  0                                        
SHEET    2   A 3 SER A 186  ILE A 189 -1  O  SER A 188   N  LEU A 174           
SHEET    3   A 3 LYS A 201  LYS A 204 -1  O  LYS A 201   N  ILE A 189           
SHEET    1   B 3 ARG A 206  LEU A 208  0                                        
SHEET    2   B 3 GLY A 212  THR A 216 -1  O  GLY A 212   N  LEU A 208           
SHEET    3   B 3 ALA A 219  PHE A 221 -1  O  PHE A 221   N  TYR A 213           
LINK         C   GLN B   3                 N   PTR B   4     1555   1555  1.31  
LINK         C   PTR B   4                 N   GLN B   5     1555   1555  1.33  
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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