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Database: PDB
Entry: 2ADX
LinkDB: 2ADX
Original site: 2ADX 
HEADER    BLOOD COAGULATION                       18-FEB-97   2ADX              
TITLE     FIFTH EGF-LIKE DOMAIN OF THROMBOMODULIN (TMEGF5), NMR,                
TITLE    2 MINIMIZED AVERAGE STRUCTURE                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: THROMBOMODULIN;                                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FIFTH EGF-LIKE DOMAIN;                                     
COMPND   5 SYNONYM: TMEGF5;                                                     
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 ORGAN: BLOOD                                                         
KEYWDS    BLOOD COAGULATION, ANTICOAGULANT, FIBRINOGEN, NMR, PEPTIDE            
KEYWDS   2 SYNTHESIS, PROTEIN C, THROMBIN, DISULFIDE BONDS                      
EXPDTA    SOLUTION NMR                                                          
AUTHOR    B.A.SAMPOLI-BENITEZ,M.J.HUNTER,D.P.MEININGER,E.A.KOMIVES              
REVDAT   2   24-FEB-09 2ADX    1       VERSN                                    
REVDAT   1   24-DEC-97 2ADX    0                                                
JRNL        AUTH   B.A.SAMPOLI BENITEZ,M.J.HUNTER,D.P.MEININGER,                
JRNL        AUTH 2 E.A.KOMIVES                                                  
JRNL        TITL   STRUCTURE OF THE FIFTH EGF-LIKE DOMAIN OF                    
JRNL        TITL 2 THROMBOMODULIN: AN EGF-LIKE DOMAIN WITH A NOVEL              
JRNL        TITL 3 DISULFIDE-BONDING PATTERN.                                   
JRNL        REF    J.MOL.BIOL.                   V. 273   913 1997              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   9367781                                                      
JRNL        DOI    10.1006/JMBI.1997.1356                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN        
REMARK   3  THE JRNL REFERENCE ABOVE.                                           
REMARK   4                                                                      
REMARK   4 2ADX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : TOCSY, NOESY DQF-COSY, E-COSY      
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AMX500, DRX600                     
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DGII, X-PLOR                       
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY AND              
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : MIN AVG STRUCTURE                  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
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 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    PRO A  10   C   -  N   -  CD  ANGL. DEV. = -17.6 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    GLN A   6     -175.72    178.21                                   
REMARK 500    THR A   7      -83.51    -43.99                                   
REMARK 500    CYS A   9     -124.24   -143.11                                   
REMARK 500    PRO A  10     -156.95   -123.19                                   
REMARK 500    ALA A  11       52.43   -146.48                                   
REMARK 500    CYS A  13       79.09     41.43                                   
REMARK 500    ASP A  14      151.69    -44.03                                   
REMARK 500    ASN A  16       37.09   -157.02                                   
REMARK 500    THR A  17      -29.63    176.46                                   
REMARK 500    SER A  20     -166.81    -55.07                                   
REMARK 500    CYS A  21      -90.15     39.49                                   
REMARK 500    GLU A  22      -30.82    -36.69                                   
REMARK 500    CYS A  23      153.06     61.54                                   
REMARK 500    PRO A  24     -179.46    -47.58                                   
REMARK 500    ILE A  28      113.65     82.04                                   
REMARK 500    LEU A  29     -166.09    -58.75                                   
REMARK 500    ASP A  31      101.95    -44.02                                   
REMARK 500    PHE A  33       17.14     57.10                                   
REMARK 500    ASP A  37       77.63   -165.68                                   
REMARK 500    ASP A  39      -60.54    166.97                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ADX   RELATED DB: PDB                                   
DBREF  2ADX A    1    40  UNP    P07204   TRBM_HUMAN     405    444             
SEQRES   1 A   40  GLN MET PHE CYS ASN GLN THR ALA CYS PRO ALA ASP CYS          
SEQRES   2 A   40  ASP PRO ASN THR GLN ALA SER CYS GLU CYS PRO GLU GLY          
SEQRES   3 A   40  TYR ILE LEU ASP ASP GLY PHE ILE CYS THR ASP ILE ASP          
SEQRES   4 A   40  GLU                                                          
SSBOND   1 CYS A    4    CYS A    9                          1555   1555  2.02  
SSBOND   2 CYS A   13    CYS A   21                          1555   1555  2.02  
SSBOND   3 CYS A   23    CYS A   35                          1555   1555  2.02  
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                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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