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Entry: 2MQI
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HEADER    TRANSFERASE                             20-JUN-14   2MQI              
TITLE     HUMAN FYN SH2 FREE STATE                                              
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                                                      
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_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VARIANT: DE3;                                      
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET15B                                     
KEYWDS    SH2 DOMAIN, FYN KINASE, SRC KINASE, TRANSFERASE                       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    R.HUCULECI,L.BUTS,T.LENAERTS,N.VANNULAND                              
REVDAT   4   14-DEC-16 2MQI    1       JRNL                                     
REVDAT   3   26-OCT-16 2MQI    1       JRNL                                     
REVDAT   2   05-OCT-16 2MQI    1       SEQRES                                   
REVDAT   1   29-JUL-15 2MQI    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     : CNS, TALOS                                           
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ (CNS)   
REMARK   3                 , CORNILESCU, DELAGLIO AND BAX (TALOS)               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: USING RECOORD FOR WATER REFINEMENT        
REMARK   4                                                                      
REMARK   4 2MQI 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 RCSB103930.                                      
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                 : 50                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.8-1.4 MM [U-13C; U-15N]          
REMARK 210                                   FYNSH2, 50 MM SODIUM PHOSPHATE, 5  
REMARK 210                                   MM DTT, 90% H2O/10% D2O            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCO; 3D        
REMARK 210                                   CBCA(CO)NH; 3D HNCACB; 2D 1H-13C   
REMARK 210                                   HSQC ALIPHATIC; 3D HCCH-TOCSY; 3D  
REMARK 210                                   H(CCO)NH; 2D 1H-1H NOESY; 2D 1H-   
REMARK 210                                   1H TOCSY; 3D 1H-15N NOESY; 3D 1H-  
REMARK 210                                   13C NOESY                          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : VNMRS                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, CCPNMR, CYANA, TALOS      
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
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 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     ASN A   138                                                      
REMARK 465     LYS A   139                                                      
REMARK 465     VAL A   140                                                      
REMARK 465     HIS A   141                                                      
REMARK 465     HIS A   142                                                      
REMARK 465     HIS A   143                                                      
REMARK 465     HIS A   144                                                      
REMARK 465     HIS A   145                                                      
REMARK 465     HIS A   146                                                      
REMARK 465     MET A   147                                                      
REMARK 465     GLU A   148                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500 14 TYR A 150   CB    TYR A 150   CG     -0.092                       
REMARK 500 17 GLY A 197   CA    GLY A 197   C      -0.112                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500 17 GLY A 197   N   -  CA  -  C   ANGL. DEV. =  15.1 DEGREES          
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 182       94.12    -66.23                                   
REMARK 500  1 ASP A 198       79.73     63.36                                   
REMARK 500  1 VAL A 243      -61.20    -96.82                                   
REMARK 500  2 LYS A 153       93.74    -47.44                                   
REMARK 500  2 ASP A 198       75.16     60.93                                   
REMARK 500  3 PHE A 151      -64.40    -90.45                                   
REMARK 500  3 ASP A 198       81.76     73.94                                   
REMARK 500  3 VAL A 243      -63.70    -96.38                                   
REMARK 500  4 ASP A 198       71.10     64.77                                   
REMARK 500  4 VAL A 243      -63.95   -100.44                                   
REMARK 500  5 PHE A 151      -65.60   -127.04                                   
REMARK 500  5 ASP A 198       74.17     55.40                                   
REMARK 500  5 VAL A 243      -63.49    -94.29                                   
REMARK 500  6 SER A 165      -92.62   -102.85                                   
REMARK 500  6 LYS A 182       93.43    -63.89                                   
REMARK 500  6 ASP A 198       77.63     71.51                                   
REMARK 500  6 ALA A 219      115.19   -160.69                                   
REMARK 500  6 GLU A 233      -69.42   -106.67                                   
REMARK 500  7 LYS A 182       96.33    -51.59                                   
REMARK 500  7 ASP A 198       77.07     62.21                                   
REMARK 500  8 ASP A 198       70.81     70.42                                   
REMARK 500  9 TYR A 150      141.80    -38.15                                   
REMARK 500  9 ALA A 184     -166.44   -122.69                                   
REMARK 500  9 ASP A 198       73.63     68.30                                   
REMARK 500  9 VAL A 243      -63.56   -102.98                                   
REMARK 500 10 LYS A 153       95.39    -50.39                                   
REMARK 500 10 LYS A 182       98.56    -67.89                                   
REMARK 500 10 ASP A 198       74.82     67.60                                   
REMARK 500 10 VAL A 243      -62.97   -100.92                                   
REMARK 500 11 LYS A 182      101.45    -50.85                                   
REMARK 500 11 ASP A 198       83.22     55.76                                   
REMARK 500 12 LYS A 153       83.75   -152.84                                   
REMARK 500 12 ALA A 184     -155.26   -116.50                                   
REMARK 500 12 ASP A 198       77.19     66.59                                   
REMARK 500 12 VAL A 243      -63.98    -97.56                                   
REMARK 500 13 PHE A 151      -64.97   -125.54                                   
REMARK 500 13 LYS A 182      102.96    -52.06                                   
REMARK 500 13 ASP A 198       67.77     64.19                                   
REMARK 500 13 VAL A 243      -63.07    -95.47                                   
REMARK 500 14 TYR A 150      147.81    -36.52                                   
REMARK 500 14 LYS A 182       93.83    -66.83                                   
REMARK 500 14 ASP A 198       84.14     66.09                                   
REMARK 500 14 ALA A 219      116.62   -160.18                                   
REMARK 500 15 LYS A 182       93.66    -44.40                                   
REMARK 500 15 ASP A 198       78.09     61.61                                   
REMARK 500 16 TYR A 150      146.80    -38.52                                   
REMARK 500 16 ASP A 198       84.65     53.41                                   
REMARK 500 16 ALA A 219      149.82   -175.36                                   
REMARK 500 16 VAL A 243      -63.13   -104.93                                   
REMARK 500 17 ALA A 219      127.03   -171.65                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      58 RAMACHANDRAN OUTLIERS.                        
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  6 ARG A 241         0.08    SIDE CHAIN                              
REMARK 500 12 ARG A 156         0.07    SIDE CHAIN                              
REMARK 500 15 ARG A 156         0.08    SIDE CHAIN                              
REMARK 500 19 ARG A 206         0.07    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500  9 TRP A 149        21.7      L          L   OUTSIDE RANGE           
REMARK 500 16 TRP A 149        21.5      L          L   OUTSIDE RANGE           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17368   RELATED DB: BMRB                                 
DBREF  2MQI A  148   248  UNP    P06241   FYN_HUMAN      148    248             
SEQADV 2MQI ASN A  138  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI LYS A  139  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI VAL A  140  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  141  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  142  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  143  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  144  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  145  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI HIS A  146  UNP  P06241              EXPRESSION TAG                 
SEQADV 2MQI MET A  147  UNP  P06241              EXPRESSION TAG                 
SEQRES   1 A  111  ASN LYS VAL HIS HIS HIS HIS HIS HIS MET GLU TRP TYR          
SEQRES   2 A  111  PHE GLY LYS LEU GLY ARG LYS ASP ALA GLU ARG GLN LEU          
SEQRES   3 A  111  LEU SER PHE GLY ASN PRO ARG GLY THR PHE LEU ILE ARG          
SEQRES   4 A  111  GLU SER GLU THR THR LYS GLY ALA TYR SER LEU SER ILE          
SEQRES   5 A  111  ARG ASP TRP ASP ASP MET LYS GLY ASP HIS VAL LYS HIS          
SEQRES   6 A  111  TYR LYS ILE ARG LYS LEU ASP ASN GLY GLY TYR TYR ILE          
SEQRES   7 A  111  THR THR ARG ALA GLN PHE GLU THR LEU GLN GLN LEU VAL          
SEQRES   8 A  111  GLN HIS TYR SER GLU ARG ALA ALA GLY LEU CYS CYS ARG          
SEQRES   9 A  111  LEU VAL VAL PRO CYS HIS LYS                                  
HELIX    1   1 GLY A  155  LEU A  164  1                                  10    
HELIX    2   2 THR A  223  ARG A  234  1                                  12    
SHEET    1   A 6 ALA A 219  PHE A 221  0                                        
SHEET    2   A 6 TYR A 213  THR A 216 -1  N  TYR A 213   O  PHE A 221           
SHEET    3   A 6 HIS A 199  LYS A 207 -1  N  ARG A 206   O  TYR A 214           
SHEET    4   A 6 ALA A 184  ASP A 191 -1  N  ILE A 189   O  LYS A 201           
SHEET    5   A 6 THR A 172  SER A 178 -1  N  LEU A 174   O  SER A 188           
SHEET    6   A 6 VAL A 244  PRO A 245  1  O  VAL A 244   N  PHE A 173           
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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