GenomeNet

Database: PDB
Entry: 1S4W
LinkDB: 1S4W
Original site: 1S4W 
HEADER    CELL ADHESION                           19-JAN-04   1S4W              
TITLE     NMR STRUCTURE OF THE CYTOPLASMIC DOMAIN OF INTEGRIN AIIB IN DPC       
TITLE    2 MICELLES                                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INTEGRIN ALPHA-IIB;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CYTOPLASMIC DOMAIN (RESIDUES 1020-1039);                   
COMPND   5 SYNONYM: PLATELET MEMBRANE GLYCOPROTEIN IIB, GPALPHA IIB, GPIIB, CD41
COMPND   6 ANTIGEN;                                                             
COMPND   7 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: ITGA2B, ITGAB, GP2B;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET31B                                    
KEYWDS    CELL ADHESION                                                         
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    O.VINOGRADOVA,J.VAYNBERG,X.KONG,T.A.HAAS,E.F.PLOW,J.QIN               
REVDAT   4   02-MAR-22 1S4W    1       REMARK                                   
REVDAT   3   24-FEB-09 1S4W    1       VERSN                                    
REVDAT   2   06-APR-04 1S4W    1       JRNL                                     
REVDAT   1   09-MAR-04 1S4W    0                                                
JRNL        AUTH   O.VINOGRADOVA,J.VAYNBERG,X.KONG,T.A.HAAS,E.F.PLOW,J.QIN      
JRNL        TITL   MEMBRANE-MEDIATED STRUCTURAL TRANSITIONS AT THE CYTOPLASMIC  
JRNL        TITL 2 FACE DURING INTEGRIN ACTIVATION.                             
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 101  4094 2004              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   15024114                                                     
JRNL        DOI    10.1073/PNAS.0400742101                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : VNMR, X-PLOR                                         
REMARK   3   AUTHORS     : BRUNGER (X-PLOR)                                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1S4W COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JAN-04.                  
REMARK 100 THE DEPOSITION ID IS D_1000021370.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 6.3                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : 300 MM DDPC, 95/5% H2O/D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, PIPP, X-PLOR              
REMARK 210   METHOD USED                   : HYBRID DISTANCE GEOMETRY AND       
REMARK 210                                   DYNAMIC SIMULATED ANNEALING        
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 99                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 2                   
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 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   H    GLU A    13     H    GLU A    14              1.34            
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 PHE A   4      -68.94    -26.27                                   
REMARK 500  1 PRO A  11     -156.21    -44.94                                   
REMARK 500  1 LEU A  12       12.97     58.91                                   
REMARK 500  1 GLU A  14       30.22     32.54                                   
REMARK 500  1 ASP A  15       37.60   -160.37                                   
REMARK 500  1 GLU A  17       16.43     87.89                                   
REMARK 500  1 GLU A  18       19.01     80.54                                   
REMARK 500  2 VAL A   2       50.11    -68.77                                   
REMARK 500  2 PHE A   4      -68.34    -25.26                                   
REMARK 500  2 ARG A   9      107.56    -44.41                                   
REMARK 500  2 PRO A  11     -160.44    -45.53                                   
REMARK 500  2 GLU A  14       28.87     32.58                                   
REMARK 500  2 ASP A  15       35.67   -168.79                                   
REMARK 500  2 GLU A  17       13.91     88.59                                   
REMARK 500  2 GLU A  18       17.40     81.21                                   
REMARK 500  3 VAL A   2       45.15   -145.40                                   
REMARK 500  3 PHE A   4      -69.55    -26.81                                   
REMARK 500  3 PRO A  11     -153.55    -56.94                                   
REMARK 500  3 LEU A  12       12.85     58.41                                   
REMARK 500  3 GLU A  14       24.58     34.56                                   
REMARK 500  3 ASP A  15       34.38   -163.73                                   
REMARK 500  3 GLU A  17       14.03     94.98                                   
REMARK 500  3 GLU A  18       16.64     80.47                                   
REMARK 500  4 VAL A   2       47.98    -74.06                                   
REMARK 500  4 PHE A   4      -69.59    -26.99                                   
REMARK 500  4 PRO A  11     -153.18    -46.32                                   
REMARK 500  4 GLU A  14       31.66     31.08                                   
REMARK 500  4 ASP A  15       35.44   -160.86                                   
REMARK 500  4 GLU A  17       15.85     96.56                                   
REMARK 500  4 GLU A  18       16.24     80.64                                   
REMARK 500  5 VAL A   2       49.52   -153.15                                   
REMARK 500  5 PHE A   4      -69.43    -27.05                                   
REMARK 500  5 PRO A  11      176.47    -42.82                                   
REMARK 500  5 LEU A  12      -10.40     67.82                                   
REMARK 500  5 GLU A  14      178.41    -53.00                                   
REMARK 500  5 ASP A  15       25.22    -74.06                                   
REMARK 500  5 GLU A  18      -10.22   -145.01                                   
REMARK 500  6 PHE A   4      -69.04    -26.83                                   
REMARK 500  6 PRO A  11     -155.93    -48.76                                   
REMARK 500  6 LEU A  12      -54.43     76.90                                   
REMARK 500  6 GLU A  14      -34.51    -33.83                                   
REMARK 500  6 ASP A  16      -18.23    -38.71                                   
REMARK 500  6 GLU A  18      -75.91    -39.17                                   
REMARK 500  7 VAL A   2       54.42    -68.52                                   
REMARK 500  7 PHE A   4      -69.17    -29.57                                   
REMARK 500  7 PRO A  11       40.05    -56.51                                   
REMARK 500  7 GLU A  14       26.29     33.25                                   
REMARK 500  7 ASP A  15       37.72   -165.95                                   
REMARK 500  7 GLU A  17       10.46    108.23                                   
REMARK 500  8 VAL A   2       44.50    -78.12                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     134 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1S4X   RELATED DB: PDB                                   
REMARK 900 NMR STRUCTURE OF THE CYTOPLASMIC DOMAIN OF INTEGRIN B3 IN DPC        
REMARK 900 MICELLES                                                             
DBREF  1S4W A    1    20  UNP    P08514   ITA2B_HUMAN   1020   1039             
SEQRES   1 A   20  LYS VAL GLY PHE PHE LYS ARG ASN ARG PRO PRO LEU GLU          
SEQRES   2 A   20  GLU ASP ASP GLU GLU GLY GLU                                  
HELIX    1   1 VAL A    2  ARG A    7  1                                   6    
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                                                                             
DBGET integrated database retrieval system