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Database: PDB
Entry: 1RI9
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Original site: 1RI9 
HEADER    SIGNALING PROTEIN                       17-NOV-03   1RI9              
TITLE     STRUCTURE OF A HELICALLY EXTENDED SH3 DOMAIN OF THE T CELL ADAPTER    
TITLE    2 PROTEIN ADAP                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FYN-BINDING PROTEIN;                                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 683-771 OF ADAP PROTEIN;                          
COMPND   5 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: FYB, SLAP130;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PTFT74                                    
KEYWDS    SH3-LIKE, HELICALLY EXTENDED, SIGNALING PROTEIN                       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    K.HEUER,M.KOFLER,G.LANGDON,K.THIEMKE,C.FREUND                         
REVDAT   3   05-FEB-20 1RI9    1       REMARK SEQADV                            
REVDAT   2   24-FEB-09 1RI9    1       VERSN                                    
REVDAT   1   20-APR-04 1RI9    0                                                
JRNL        AUTH   K.HEUER,M.KOFLER,G.LANGDON,K.THIEMKE,C.FREUND                
JRNL        TITL   STRUCTURE OF A HELICALLY EXTENDED SH3 DOMAIN OF THE T CELL   
JRNL        TITL 2 ADAPTER PROTEIN ADAP.                                        
JRNL        REF    STRUCTURE                     V.  12   603 2004              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   15062083                                                     
JRNL        DOI    10.1016/J.STR.2004.02.021                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XWINNMR 2.6, CYANA 1.0.6                             
REMARK   3   AUTHORS     : BRUKER GMBH (XWINNMR), GUENTERT, P. (CYANA)          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  THE STRUCTURES ARE BASED ON A TOTAL OF 1136 RESTRAINTS, 718 ARE     
REMARK   3  NOE-DERIVED                                                         
REMARK   3  DISTANCE CONSTRAINTS, 388 DIHEDRAL ANGLE RESTRAINTS,30 DISTANCE     
REMARK   3  RESTRAINTS                                                          
REMARK   3  FROM HYDROGEN BONDS.                                                
REMARK   4                                                                      
REMARK   4 1RI9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-DEC-03.                  
REMARK 100 THE DEPOSITION ID IS D_1000020768.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300                                
REMARK 210  PH                             : 6.3                                
REMARK 210  IONIC STRENGTH                 : 0.05                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.8MM ADAP-HSH3 DOMAIN "[U-95%     
REMARK 210                                   13C; U-90% 15N]"                   
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY; 2D TOCSY; 3D_13C         
REMARK 210                                   -SEPARATED_NOESY; 3D_15N-          
REMARK 210                                   SEPARATED_NOESY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : XEASY 1.3.13, CYANA 1.0.6          
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 51                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : THE SUBMITTED CONFORMER MODELS     
REMARK 210                                   ARE THE 20 STRUCTURES WITH THE     
REMARK 210                                   LOWEST ENERGY.                     
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
REMARK 210  HOMONUCLEAR AND 3D HETERONUCLEAR TECHNIQUES.                        
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     MET A   -12                                                      
REMARK 465     GLY A   -11                                                      
REMARK 465     SER A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     HIS A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     SER A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     GLY A     0                                                      
REMARK 465     LYS A     1                                                      
REMARK 465     LYS A     2                                                      
REMARK 465     LEU A     3                                                      
REMARK 465     LYS A     4                                                      
REMARK 465     LYS A     5                                                      
REMARK 465     GLN A     6                                                      
REMARK 465     ASN A    84                                                      
REMARK 465     ASP A    85                                                      
REMARK 465     GLY A    86                                                      
REMARK 465     GLU A    87                                                      
REMARK 465     ILE A    88                                                      
REMARK 465     TYR A    89                                                      
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   O    PHE A    17     H    TYR A    19              1.09            
REMARK 500  HG21  ILE A    56     H    GLN A    57              1.14            
REMARK 500  HD11  LEU A    81     H    ALA A    82              1.26            
REMARK 500   C    PHE A    17     H    TYR A    19              1.43            
REMARK 500   O    THR A    32     H    ILE A    35              1.48            
REMARK 500   O    PHE A    13     H    PHE A    17              1.53            
REMARK 500   O    PHE A    17     N    TYR A    19              1.74            
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  18        7.90    -35.53                                   
REMARK 500  1 VAL A  25       99.46    -66.31                                   
REMARK 500  1 THR A  33      -19.92    -43.51                                   
REMARK 500  1 GLN A  46       31.28    -88.07                                   
REMARK 500  1 ILE A  56     -138.06    -91.46                                   
REMARK 500  1 THR A  59      -74.28    -54.24                                   
REMARK 500  1 ASP A  60      -91.58   -104.64                                   
REMARK 500  1 THR A  62       69.98   -117.84                                   
REMARK 500  2 LYS A  18        8.43    -36.01                                   
REMARK 500  2 THR A  33      -17.85    -44.57                                   
REMARK 500  2 GLN A  46       30.78    -88.05                                   
REMARK 500  2 ILE A  56     -137.91    -91.97                                   
REMARK 500  2 THR A  59      -74.10    -54.67                                   
REMARK 500  2 ASP A  60      -92.01   -104.58                                   
REMARK 500  2 THR A  62       69.44   -117.56                                   
REMARK 500  3 LYS A  18        7.01    -35.04                                   
REMARK 500  3 VAL A  25       99.59    -65.82                                   
REMARK 500  3 GLN A  46       31.48    -89.20                                   
REMARK 500  3 ILE A  56     -138.69    -91.64                                   
REMARK 500  3 THR A  59      -75.16    -55.11                                   
REMARK 500  3 ASP A  60      -91.63   -104.78                                   
REMARK 500  3 THR A  62       68.74   -117.47                                   
REMARK 500  3 GLU A  70       -9.30    -59.16                                   
REMARK 500  4 LYS A  18        7.75    -35.59                                   
REMARK 500  4 THR A  33      -16.89    -44.80                                   
REMARK 500  4 GLN A  46       31.10    -87.48                                   
REMARK 500  4 ILE A  56     -138.09    -92.45                                   
REMARK 500  4 THR A  59      -75.33    -54.81                                   
REMARK 500  4 ASP A  60      -91.33   -105.24                                   
REMARK 500  4 THR A  62       69.16   -117.67                                   
REMARK 500  5 LYS A  18        7.39    -35.20                                   
REMARK 500  5 GLN A  46       33.60    -88.98                                   
REMARK 500  5 ILE A  56     -137.19    -93.15                                   
REMARK 500  5 THR A  59      -74.38    -55.34                                   
REMARK 500  5 ASP A  60      -91.72   -104.71                                   
REMARK 500  5 THR A  62       69.56   -117.68                                   
REMARK 500  5 ALA A  82      174.23    -54.58                                   
REMARK 500  6 PHE A  17       30.10    -87.42                                   
REMARK 500  6 LYS A  18        6.64    -34.54                                   
REMARK 500  6 VAL A  25       98.86    -65.62                                   
REMARK 500  6 GLN A  46       31.38    -88.21                                   
REMARK 500  6 ILE A  56     -140.02    -92.72                                   
REMARK 500  6 THR A  59      -75.40    -61.21                                   
REMARK 500  6 ASP A  60      -92.64   -105.42                                   
REMARK 500  6 THR A  62       67.76   -115.38                                   
REMARK 500  6 ALA A  82      174.53    -55.08                                   
REMARK 500  7 LYS A  18        7.75    -35.52                                   
REMARK 500  7 THR A  33      -11.51    -47.39                                   
REMARK 500  7 GLN A  46       31.53    -87.60                                   
REMARK 500  7 ILE A  56     -138.29    -92.33                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     150 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5467   RELATED DB: BMRB                                  
REMARK 900 THE SAME PROTEIN                                                     
DBREF  1RI9 A    1    89  UNP    O15117   FYB_HUMAN      683    771             
SEQADV 1RI9 MET A  -12  UNP  O15117              INSERTION                      
SEQADV 1RI9 GLY A  -11  UNP  O15117              INSERTION                      
SEQADV 1RI9 SER A  -10  UNP  O15117              INSERTION                      
SEQADV 1RI9 SER A   -9  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -8  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -7  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -6  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -5  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -4  UNP  O15117              INSERTION                      
SEQADV 1RI9 HIS A   -3  UNP  O15117              INSERTION                      
SEQADV 1RI9 SER A   -2  UNP  O15117              INSERTION                      
SEQADV 1RI9 SER A   -1  UNP  O15117              INSERTION                      
SEQADV 1RI9 GLY A    0  UNP  O15117              INSERTION                      
SEQRES   1 A  102  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  102  LYS LYS LEU LYS LYS GLN GLU LYS GLU GLU LYS ASP PHE          
SEQRES   3 A  102  ARG LYS LYS PHE LYS TYR ASP GLY GLU ILE ARG VAL LEU          
SEQRES   4 A  102  TYR SER THR LYS VAL THR THR SER ILE THR SER LYS LYS          
SEQRES   5 A  102  TRP GLY THR ARG ASP LEU GLN VAL LYS PRO GLY GLU SER          
SEQRES   6 A  102  LEU GLU VAL ILE GLN THR THR ASP ASP THR LYS VAL LEU          
SEQRES   7 A  102  CYS ARG ASN GLU GLU GLY LYS TYR GLY TYR VAL LEU ARG          
SEQRES   8 A  102  SER TYR LEU ALA ASP ASN ASP GLY GLU ILE TYR                  
HELIX    1   1 GLU A    7  PHE A   17  1                                  11    
HELIX    2   2 SER A   79  LEU A   81  5                                   3    
SHEET    1   A 3 GLU A  54  THR A  58  0                                        
SHEET    2   A 3 LYS A  63  ASN A  68 -1  O  ARG A  67   N  GLU A  54           
SHEET    3   A 3 LYS A  72  LEU A  77 -1  O  GLY A  74   N  CYS A  66           
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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