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Database: PDB
Entry: 2KNC
LinkDB: 2KNC
Original site: 2KNC 
HEADER    CELL ADHESION                           20-AUG-09   2KNC              
TITLE     PLATELET INTEGRIN ALFAIIB-BETA3 TRANSMEMBRANE-CYTOPLASMIC             
TITLE    2 HETEROCOMPLEX                                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INTEGRIN ALPHA-IIB;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: TRANSMEMBRANE AND CYTOPLASMIC DOMAINS, RESIDUES 991-1039;  
COMPND   5 SYNONYM: PLATELET MEMBRANE GLYCOPROTEIN IIB, GPALPHA IIB, GPIIB,     
COMPND   6 INTEGRIN ALPHA-IIB HEAVY CHAIN, INTEGRIN ALPHA-IIB LIGHT CHAIN, FORM 
COMPND   7 1, INTEGRIN ALPHA-IIB LIGHT CHAIN, FORM 2;                           
COMPND   8 ENGINEERED: YES;                                                     
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: INTEGRIN BETA-3;                                           
COMPND  11 CHAIN: B;                                                            
COMPND  12 FRAGMENT: TRANSMEMBRANE AND CYTOPLASMIC DOMAINS, RESIDUES 715-788;   
COMPND  13 SYNONYM: PLATELET MEMBRANE GLYCOPROTEIN IIIA, GPIIIA;                
COMPND  14 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, GP2B, ITGAB;                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21-DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMAL-C2;                                  
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 GENE: ITGB3, GP3A;                                                   
SOURCE  16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  17 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  18 EXPRESSION_SYSTEM_STRAIN: BL21-DE3;                                  
SOURCE  19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  20 EXPRESSION_SYSTEM_PLASMID: PMAL-C2                                   
KEYWDS    INTEGRIN, TRANSMEMBRANE SIGNALING, PROTEIN STRUCTURE, CELL ADHESION,  
KEYWDS   2 CLEAVAGE ON PAIR OF BASIC RESIDUES, DISEASE MUTATION, DISULFIDE      
KEYWDS   3 BOND, GLYCOPROTEIN, MEMBRANE, PYRROLIDONE CARBOXYLIC ACID, RECEPTOR, 
KEYWDS   4 TRANSMEMBRANE, HOST-VIRUS INTERACTION, PHOSPHOPROTEIN                
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    J.YANG,Y.MA,R.C.PAGE,S.MISRA,E.F.PLOW,J.QIN                           
REVDAT   2   10-AUG-11 2KNC    1       JRNL   VERSN                             
REVDAT   1   29-SEP-09 2KNC    0                                                
JRNL        AUTH   J.YANG,Y.Q.MA,R.C.PAGE,S.MISRA,E.F.PLOW,J.QIN                
JRNL        TITL   STRUCTURE OF AN INTEGRIN ALPHAIIB BETA3                      
JRNL        TITL 2 TRANSMEMBRANE-CYTOPLASMIC HETEROCOMPLEX PROVIDES INSIGHT     
JRNL        TITL 3 INTO INTEGRIN ACTIVATION.                                    
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 106 17729 2009              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   19805198                                                     
JRNL        DOI    10.1073/PNAS.0909589106                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH 2.15.0                                    
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJ                            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KNC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-AUG-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101334.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 25                                 
REMARK 210  PH                             : NULL                               
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.2 MM [U-100% 13C; U-100% 15N]    
REMARK 210                                   AIIBTMCD, 0.6 MM B3TMCD, 50%       
REMARK 210                                   CD3CN/50% H2O, 0.1% TFA; 0.2 MM    
REMARK 210                                   [U-100% 13C; U-100% 15N] B3TMCD,   
REMARK 210                                   0.6 MM AIIBTMCD, 50% CD3CN/50%     
REMARK 210                                   H2O, 0.1% TFA; 0.4 MM [U-100% 2H;  
REMARK 210                                   U-100% 15N] B3TMCD, 1.2 MM         
REMARK 210                                   AIIBTMCD, 50% CD3CN/50% H2O, 0.1%  
REMARK 210                                   TFA; 0.4 MM [U-100% 2H; U-100%     
REMARK 210                                   15N] AIIBTMCD, 1.2 MM B3TMCD, 50%  
REMARK 210                                   CD3CN/50% H2O, 0.1% TFA            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D HNCO; 3D HNCA; 3D HNCACB; 3D    
REMARK 210                                   CBCA(CO)NH; 3D H(CCO)NH; 3D C(CO)  
REMARK 210                                   NH; 3D 13C-15N NOESY; 3D 1H-15N    
REMARK 210                                   NOESY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 800 MHZ; 900 MHZ          
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR_NIH 2.15.0, NMRPIPE 2.4,    
REMARK 210                                   PASA, PROCHECK                     
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 98                                 
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: 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   O    ILE A   966     H    LEU A   970              1.36            
REMARK 500   O    GLY A   958     HG   SER A   959              1.50            
REMARK 500   O    ALA B   703     H    ILE B   707              1.52            
REMARK 500   H    THR B   741     H    ALA B   742              1.55            
REMARK 500   O    TRP A   967     H    VAL A   971              1.55            
REMARK 500   O    VAL A   969     H    VAL A   973              1.55            
REMARK 500   O    GLY A   976     H    LEU A   980              1.57            
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 ALA A 956     -122.63   -168.50                                   
REMARK 500  1 SER A 959       94.75     50.19                                   
REMARK 500  1 GLU A 961       33.66    -97.63                                   
REMARK 500  1 ARG A 962       92.22    -49.28                                   
REMARK 500  1 ALA A 963      -33.82   -164.13                                   
REMARK 500  1 PRO A 965      107.14    -50.66                                   
REMARK 500  1 VAL A 990       -1.63    -56.24                                   
REMARK 500  1 ASN A 996       17.15    -64.48                                   
REMARK 500  1 ARG A 997       88.03    -18.88                                   
REMARK 500  1 PRO A 999       39.93    -97.96                                   
REMARK 500  1 LEU A1000       86.05     40.82                                   
REMARK 500  1 GLU A1001     -108.48    -89.01                                   
REMARK 500  1 ASP A1003     -104.66    -68.55                                   
REMARK 500  1 ASP A1004     -156.89    -57.73                                   
REMARK 500  1 GLU A1005     -172.58    -53.96                                   
REMARK 500  1 ALA B 685       77.96    -62.76                                   
REMARK 500  1 MET B 686       75.01     51.99                                   
REMARK 500  1 SER B 688     -150.63    -64.79                                   
REMARK 500  1 LYS B 689      -51.07   -142.60                                   
REMARK 500  1 PRO B 691     -131.16    -54.52                                   
REMARK 500  1 ASP B 692      -31.04   -156.11                                   
REMARK 500  1 ILE B 693       -1.63     50.37                                   
REMARK 500  1 THR B 741      -20.27   -166.49                                   
REMARK 500  1 ASN B 743       36.48   -169.52                                   
REMARK 500  1 ALA B 750      -76.89   -175.75                                   
REMARK 500  1 THR B 751       28.34   -177.51                                   
REMARK 500  1 SER B 752      172.82    179.41                                   
REMARK 500  1 THR B 753      -84.18   -155.93                                   
REMARK 500  1 PHE B 754     -143.49    -70.91                                   
REMARK 500  1 THR B 755       22.95     39.44                                   
REMARK 500  1 THR B 758     -164.43   -171.66                                   
REMARK 500  2 MET A 957       39.86    -80.00                                   
REMARK 500  2 SER A 959      131.23   -171.41                                   
REMARK 500  2 GLU A 961      -82.20    -91.17                                   
REMARK 500  2 ARG A 962     -110.48     38.30                                   
REMARK 500  2 ALA A 963       28.94   -179.82                                   
REMARK 500  2 PRO A 965        6.11    -56.39                                   
REMARK 500  2 VAL A 990       -2.31    -57.11                                   
REMARK 500  2 ARG A 995     -130.17    -77.96                                   
REMARK 500  2 ASN A 996       19.71     45.57                                   
REMARK 500  2 ARG A 997       91.77    -22.13                                   
REMARK 500  2 PRO A 999     -156.32    -88.30                                   
REMARK 500  2 ASP A1004     -121.87   -117.55                                   
REMARK 500  2 GLU A1006     -164.75     41.03                                   
REMARK 500  2 PRO B 691     -152.23    -69.67                                   
REMARK 500  2 ILE B 693      -19.10     50.58                                   
REMARK 500  2 ALA B 742       15.93     48.78                                   
REMARK 500  2 ASN B 743       12.11   -150.31                                   
REMARK 500  2 ALA B 750      -79.15   -178.78                                   
REMARK 500  2 THR B 751       26.66    178.40                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     479 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED                              
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 16496   RELATED DB: BMRB                                 
DBREF  2KNC A  960  1008  UNP    P08514   ITA2B_HUMAN    991   1039             
DBREF  2KNC B  689   762  UNP    P05106   ITB3_HUMAN     715    788             
SEQADV 2KNC GLY A  955  UNP  P08514              EXPRESSION TAG                 
SEQADV 2KNC ALA A  956  UNP  P08514              EXPRESSION TAG                 
SEQADV 2KNC MET A  957  UNP  P08514              EXPRESSION TAG                 
SEQADV 2KNC GLY A  958  UNP  P08514              EXPRESSION TAG                 
SEQADV 2KNC SER A  959  UNP  P08514              EXPRESSION TAG                 
SEQADV 2KNC GLY B  684  UNP  P05106              EXPRESSION TAG                 
SEQADV 2KNC ALA B  685  UNP  P05106              EXPRESSION TAG                 
SEQADV 2KNC MET B  686  UNP  P05106              EXPRESSION TAG                 
SEQADV 2KNC GLY B  687  UNP  P05106              EXPRESSION TAG                 
SEQADV 2KNC SER B  688  UNP  P05106              EXPRESSION TAG                 
SEQRES   1 A   54  GLY ALA MET GLY SER GLU GLU ARG ALA ILE PRO ILE TRP          
SEQRES   2 A   54  TRP VAL LEU VAL GLY VAL LEU GLY GLY LEU LEU LEU LEU          
SEQRES   3 A   54  THR ILE LEU VAL LEU ALA MET TRP LYS VAL GLY PHE PHE          
SEQRES   4 A   54  LYS ARG ASN ARG PRO PRO LEU GLU GLU ASP ASP GLU GLU          
SEQRES   5 A   54  GLY GLU                                                      
SEQRES   1 B   79  GLY ALA MET GLY SER LYS GLY PRO ASP ILE LEU VAL VAL          
SEQRES   2 B   79  LEU LEU SER VAL MET GLY ALA ILE LEU LEU ILE GLY LEU          
SEQRES   3 B   79  ALA ALA LEU LEU ILE TRP LYS LEU LEU ILE THR ILE HIS          
SEQRES   4 B   79  ASP ARG LYS GLU PHE ALA LYS PHE GLU GLU GLU ARG ALA          
SEQRES   5 B   79  ARG ALA LYS TRP ASP THR ALA ASN ASN PRO LEU TYR LYS          
SEQRES   6 B   79  GLU ALA THR SER THR PHE THR ASN ILE THR TYR ARG GLY          
SEQRES   7 B   79  THR                                                          
HELIX    1   1 ILE A  966  ASN A  996  1                                  31    
HELIX    2   2 ILE B  693  ASP B  740  1                                  48    
HELIX    3   3 PRO B  745  ALA B  750  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                                                                             
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