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Database: PDB
Entry: 1GL5
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Original site: 1GL5 
HEADER    TRANSFERASE                             28-AUG-01   1GL5              
TITLE     NMR STRUCTURE OF THE SH3 DOMAIN FROM THE TEC PROTEIN TYROSINE KINASE  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE TEC;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SH3 DOMAIN (181-245);                                      
COMPND   5 EC: 2.7.1.112;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: N-TERMINAL GLY-SER FROM GLUTATHIONE S-TRANSFERASE     
COMPND   8 FUSION PARTNER                                                       
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PGEX-4T-2;                                
SOURCE   8 OTHER_DETAILS: GST-FUSION                                            
KEYWDS    TRANSFERASE, TYROSINE-PROTEIN KINASE, ATP-BINDING, SH3 DOMAIN,        
KEYWDS   2 PHOSPHORYLATION                                                      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    T.D.MULHERN,S.E.PURSGLOVE,G.W.BOOKER                                  
REVDAT   4   28-FEB-18 1GL5    1       SOURCE JRNL                              
REVDAT   3   24-FEB-09 1GL5    1       VERSN                                    
REVDAT   2   20-DEC-06 1GL5    1       JRNL                                     
REVDAT   1   28-NOV-01 1GL5    0                                                
JRNL        AUTH   S.E.PURSGLOVE,T.D.MULHERN,J.P.MACKAY,M.G.HINDS,G.W.BOOKER    
JRNL        TITL   THE SOLUTION STRUCTURE AND INTRAMOLECULAR ASSOCIATIONS OF    
JRNL        TITL 2 THE TEC KINASE SRC HOMOLOGY 3 DOMAIN.                        
JRNL        REF    J. BIOL. CHEM.                V. 277   755 2002              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   11684687                                                     
JRNL        DOI    10.1074/JBC.M108318200                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.851                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THESE COORDINATE SETS WERE REFINED IN     
REMARK   3  EXPLICIT SOLVENT USING THE HYBRID CSDX/OPLS PARAMETER SET.          
REMARK   3  DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.                    
REMARK   4                                                                      
REMARK   4 1GL5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-AUG-01.                  
REMARK 100 THE DEPOSITION ID IS D_1290008504.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : COSY; TOCSY; NOESY                 
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER; VARIAN                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR                             
REMARK 210   METHOD USED                   : ARIA                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY                      
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING HETERONUCLEAR NMR         
REMARK 210  SPECTROSCOPY ON 15N-LABELED SAMPLES                                 
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 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                                                                      
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 GLU A 193      -96.64    -99.43                                   
REMARK 500  1 ALA A 194      -38.11   -179.84                                   
REMARK 500  1 LYS A 210     -102.47   -103.16                                   
REMARK 500  1 ASN A 211       86.62     78.67                                   
REMARK 500  1 ASP A 212     -165.51     63.82                                   
REMARK 500  1 HIS A 214      -86.74    -85.28                                   
REMARK 500  1 ASP A 220      -99.87    -77.78                                   
REMARK 500  1 LYS A 221     -101.14    -91.92                                   
REMARK 500  1 PRO A 229       98.24    -66.28                                   
REMARK 500  1 LYS A 236       36.60    -82.93                                   
REMARK 500  1 LYS A 237       62.41     38.55                                   
REMARK 500  1 SER A 238     -130.15     60.45                                   
REMARK 500  1 LEU A 241       47.61    -87.11                                   
REMARK 500  1 TYR A 244      -57.74     73.64                                   
REMARK 500  2 SER A 180     -179.15     63.68                                   
REMARK 500  2 GLU A 193      -99.32   -114.39                                   
REMARK 500  2 ALA A 194      -23.67   -167.81                                   
REMARK 500  2 ASN A 211     -103.34     63.26                                   
REMARK 500  2 ASP A 212     -150.92   -110.36                                   
REMARK 500  2 LYS A 221     -140.32    -79.98                                   
REMARK 500  2 LYS A 236       45.38    -98.82                                   
REMARK 500  2 SER A 238       35.77    -84.97                                   
REMARK 500  2 LEU A 241     -118.20   -161.60                                   
REMARK 500  2 ASP A 242     -105.39   -171.43                                   
REMARK 500  3 GLU A 193     -132.05   -124.80                                   
REMARK 500  3 ALA A 194      -17.40   -142.06                                   
REMARK 500  3 ASN A 211     -116.79     59.42                                   
REMARK 500  3 LYS A 221      -92.58    -91.80                                   
REMARK 500  3 TYR A 222       40.33   -155.71                                   
REMARK 500  3 LYS A 236       51.78    -98.27                                   
REMARK 500  3 LYS A 237       70.19     32.09                                   
REMARK 500  3 ASN A 240      -82.46     63.74                                   
REMARK 500  3 LEU A 241      110.88     67.99                                   
REMARK 500  3 GLN A 243      -53.29     76.17                                   
REMARK 500  4 GLU A 193     -100.47   -141.37                                   
REMARK 500  4 ALA A 194      -16.02   -165.34                                   
REMARK 500  4 LEU A 208      -66.80   -103.20                                   
REMARK 500  4 ASN A 211      -71.65    -97.20                                   
REMARK 500  4 ASP A 220      -74.07   -112.23                                   
REMARK 500  4 LYS A 221     -141.88    -86.23                                   
REMARK 500  4 TYR A 222       36.77    -79.08                                   
REMARK 500  4 GLU A 225     -164.96   -121.69                                   
REMARK 500  4 PRO A 229       98.82    -69.53                                   
REMARK 500  4 LYS A 236       37.37    -85.06                                   
REMARK 500  4 SER A 238       40.08     70.70                                   
REMARK 500  4 TYR A 244      -77.46   -134.16                                   
REMARK 500  5 SER A 180     -163.92   -165.71                                   
REMARK 500  5 GLU A 181      159.78     72.34                                   
REMARK 500  5 GLU A 193      -95.47   -126.11                                   
REMARK 500  5 ALA A 194      -28.13   -174.15                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     232 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 N-TERMINAL GLY-SER FROM FUSION PARTNER                               
DBREF  1GL5 A  179   180  PDB    1GL5     1GL5           179    180             
DBREF  1GL5 A  181   245  UNP    P24604   TEC_MOUSE      181    245             
SEQADV 1GL5 ASP A  245  UNP  P24604    GLU   245 CONFLICT                       
SEQRES   1 A   67  GLY SER GLU ILE VAL VAL ALA MET TYR ASP PHE GLN ALA          
SEQRES   2 A   67  THR GLU ALA HIS ASP LEU ARG LEU GLU ARG GLY GLN GLU          
SEQRES   3 A   67  TYR ILE ILE LEU GLU LYS ASN ASP LEU HIS TRP TRP ARG          
SEQRES   4 A   67  ALA ARG ASP LYS TYR GLY SER GLU GLY TYR ILE PRO SER          
SEQRES   5 A   67  ASN TYR VAL THR GLY LYS LYS SER ASN ASN LEU ASP GLN          
SEQRES   6 A   67  TYR ASP                                                      
SHEET    1  AA 5 GLU A 225  PRO A 229  0                                        
SHEET    2  AA 5 TRP A 215  ARG A 219 -1  O  TRP A 216   N  ILE A 228           
SHEET    3  AA 5 GLU A 204  GLU A 209 -1  O  ILE A 206   N  ARG A 219           
SHEET    4  AA 5 VAL A 183  ALA A 185 -1  O  VAL A 183   N  TYR A 205           
SHEET    5  AA 5 VAL A 233  THR A 234 -1  O  THR A 234   N  VAL A 184           
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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