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Database: PDB
Entry: 1BF9
LinkDB: 1BF9
Original site: 1BF9 
HEADER    BLOOD COAGULATION                       28-MAY-98   1BF9              
TITLE     N-TERMINAL EGF-LIKE DOMAIN FROM HUMAN FACTOR VII, NMR, 23 STRUCTURES  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FACTOR VII;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL EGF-LIKE DOMAIN;                                
COMPND   5 EC: 3.4.21.21;                                                       
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, EGF, HYDROLASE, SERINE PROTEASE                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    23                                                                    
AUTHOR    A.MURANYI,B.E.FINN,G.P.GIPPERT,S.FORSEN,J.STENFLO,T.DRAKENBERG        
REVDAT   3   29-NOV-17 1BF9    1       REMARK HELIX                             
REVDAT   2   24-FEB-09 1BF9    1       VERSN                                    
REVDAT   1   16-FEB-99 1BF9    0                                                
JRNL        AUTH   A.MURANYI,B.E.FINN,G.P.GIPPERT,S.FORSEN,J.STENFLO,           
JRNL        AUTH 2 T.DRAKENBERG                                                 
JRNL        TITL   SOLUTION STRUCTURE OF THE N-TERMINAL EGF-LIKE DOMAIN FROM    
JRNL        TITL 2 HUMAN FACTOR VII.                                            
JRNL        REF    BIOCHEMISTRY                  V.  37 10605 1998              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9692950                                                      
JRNL        DOI    10.1021/BI980522F                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   D.W.BANNER,A.D'ARCY,C.CHENE,F.K.WINKLER,A.GUHA,              
REMARK   1  AUTH 2 W.H.KONIGSBERG,Y.NEMERSON,D.KIRCHHOFER                       
REMARK   1  TITL   THE CRYSTAL STRUCTURE OF THE COMPLEX OF BLOOD COAGULATION    
REMARK   1  TITL 2 FACTOR VIIA WITH SOLUBLE TISSUE FACTOR                       
REMARK   1  REF    NATURE                        V. 380    41 1996              
REMARK   1  REFN                   ISSN 0028-0836                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   M.BARON,D.G.NORMAN,T.S.HARVEY,P.A.HANDFORD,M.MAYHEW,A.G.TSE, 
REMARK   1  AUTH 2 G.G.BROWNLEE,I.D.CAMPBELL                                    
REMARK   1  TITL   THE THREE-DIMENSIONAL STRUCTURE OF THE FIRST EGF-LIKE MODULE 
REMARK   1  TITL 2 OF HUMAN FACTOR IX: COMPARISON WITH EGF AND TGF-ALPHA        
REMARK   1  REF    PROTEIN SCI.                  V.   1    81 1992              
REMARK   1  REFN                   ISSN 0961-8368                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   M.ULLNER,M.SELANDER,E.PERSSON,J.STENFLO,T.DRAKENBERG,        
REMARK   1  AUTH 2 O.TELEMAN                                                    
REMARK   1  TITL   THREE-DIMENSIONAL STRUCTURE OF THE APO FORM OF THE           
REMARK   1  TITL 2 N-TERMINAL EGF-LIKE MODULE OF BLOOD COAGULATION FACTOR X AS  
REMARK   1  TITL 3 DETERMINED BY NMR SPECTROSCOPY AND SIMULATED FOLDING         
REMARK   1  REF    BIOCHEMISTRY                  V.  31  5974 1992              
REMARK   1  REFN                   ISSN 0006-2960                               
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: NULL                                      
REMARK   4                                                                      
REMARK   4 1BF9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000171685.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 5.6                                
REMARK 210  IONIC STRENGTH                 : NO SALT ADDED                      
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : H2O AND D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : COSY; 2Q; TOCSY; NOESY             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : OMEGA; UNITYPLUS                   
REMARK 210  SPECTROMETER MANUFACTURER      : GE; VARIAN                         
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR                             
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY EMBEDDING        
REMARK 210                                   WITHOUT METRIZATION FOLLOWED BY    
REMARK 210                                   RESTRAINED SIMULATED ANNEALING     
REMARK 210                                   AND SIMULATED ANNEALING            
REMARK 210                                   REFINEMENT                         
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 23                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NO DISTANCE RESTRAINT VIOLATED     
REMARK 210                                   BY MORE THAN 0.2 ANGSTROM AND NO   
REMARK 210                                   DIHEDRAL ANGLE RESTRAINTS          
REMARK 210                                   VIOLATED BY MORE THAN 2 DEGREES    
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 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: 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 ASP A  46      109.49     61.74                                   
REMARK 500  1 CYS A  50       43.70    -83.55                                   
REMARK 500  1 SER A  53       70.49     50.91                                   
REMARK 500  1 GLN A  64     -165.64   -103.79                                   
REMARK 500  1 SER A  67     -112.44    179.36                                   
REMARK 500  1 CYS A  72      179.43    -58.41                                   
REMARK 500  1 THR A  83       76.71   -104.24                                   
REMARK 500  2 ASP A  48      -89.63    -60.91                                   
REMARK 500  2 GLN A  49      -58.73   -129.15                                   
REMARK 500  2 LEU A  65      -82.03    -51.02                                   
REMARK 500  2 GLN A  66      -31.42    -36.18                                   
REMARK 500  2 SER A  67     -153.43    169.91                                   
REMARK 500  2 CYS A  72     -159.53     41.13                                   
REMARK 500  3 GLN A  49      -83.13     40.53                                   
REMARK 500  3 CYS A  50       43.23    -80.79                                   
REMARK 500  3 SER A  53       86.30     67.74                                   
REMARK 500  3 CYS A  55      151.69    -42.45                                   
REMARK 500  3 SER A  67     -134.90    179.63                                   
REMARK 500  3 CYS A  72     -160.53   -105.43                                   
REMARK 500  3 GLU A  77      114.82   -170.21                                   
REMARK 500  3 ASN A  80       19.54   -152.20                                   
REMARK 500  3 THR A  83       75.82   -118.04                                   
REMARK 500  4 ASP A  48      -83.64   -175.07                                   
REMARK 500  4 SER A  53       76.93     67.52                                   
REMARK 500  4 SER A  67     -131.13   -178.96                                   
REMARK 500  4 CYS A  72     -159.27    -74.92                                   
REMARK 500  4 ASN A  80       27.75   -152.71                                   
REMARK 500  4 THR A  83       67.67   -111.92                                   
REMARK 500  5 ASP A  46     -100.75   -179.37                                   
REMARK 500  5 ASP A  48      -82.82   -176.50                                   
REMARK 500  5 SER A  52       18.93   -149.50                                   
REMARK 500  5 SER A  53       72.60     54.29                                   
REMARK 500  5 SER A  67     -123.59    179.04                                   
REMARK 500  5 CYS A  72      177.82    -59.25                                   
REMARK 500  5 GLU A  77      113.82   -167.22                                   
REMARK 500  5 ASN A  80       21.89   -140.07                                   
REMARK 500  5 CYS A  81       18.93     53.98                                   
REMARK 500  6 ASP A  48      -99.89   -178.19                                   
REMARK 500  6 GLN A  49      -59.03   -130.43                                   
REMARK 500  6 CYS A  50       41.22    -81.57                                   
REMARK 500  6 SER A  53       75.07     58.26                                   
REMARK 500  6 GLN A  64     -165.07   -106.79                                   
REMARK 500  6 SER A  67     -132.90   -178.17                                   
REMARK 500  6 CYS A  72     -175.37    -56.97                                   
REMARK 500  6 GLU A  77      -36.14   -161.67                                   
REMARK 500  6 THR A  83       66.41   -103.97                                   
REMARK 500  6 HIS A  84      108.13    -50.20                                   
REMARK 500  7 ASP A  46      -40.16   -163.31                                   
REMARK 500  7 ASP A  48      117.88     58.87                                   
REMARK 500  7 SER A  53       77.46     58.97                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     190 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500  1 ARG A  79         0.24    SIDE CHAIN                              
REMARK 500  2 ARG A  79         0.30    SIDE CHAIN                              
REMARK 500  3 ARG A  79         0.31    SIDE CHAIN                              
REMARK 500  4 ARG A  79         0.20    SIDE CHAIN                              
REMARK 500  5 ARG A  79         0.25    SIDE CHAIN                              
REMARK 500  6 ARG A  79         0.18    SIDE CHAIN                              
REMARK 500  7 ARG A  79         0.23    SIDE CHAIN                              
REMARK 500  8 ARG A  79         0.31    SIDE CHAIN                              
REMARK 500  9 ARG A  79         0.18    SIDE CHAIN                              
REMARK 500 10 ARG A  79         0.28    SIDE CHAIN                              
REMARK 500 11 ARG A  79         0.29    SIDE CHAIN                              
REMARK 500 12 ARG A  79         0.30    SIDE CHAIN                              
REMARK 500 13 ARG A  79         0.16    SIDE CHAIN                              
REMARK 500 14 ARG A  79         0.25    SIDE CHAIN                              
REMARK 500 15 ARG A  79         0.32    SIDE CHAIN                              
REMARK 500 16 ARG A  79         0.13    SIDE CHAIN                              
REMARK 500 17 ARG A  79         0.29    SIDE CHAIN                              
REMARK 500 18 ARG A  79         0.32    SIDE CHAIN                              
REMARK 500 19 ARG A  79         0.29    SIDE CHAIN                              
REMARK 500 20 ARG A  79         0.27    SIDE CHAIN                              
REMARK 500 21 ARG A  79         0.28    SIDE CHAIN                              
REMARK 500 22 ARG A  79         0.09    SIDE CHAIN                              
REMARK 500 23 ARG A  79         0.31    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1BF9 A   45    85  UNP    P08709   FA7_HUMAN      105    145             
SEQRES   1 A   41  SER ASP GLY ASP GLN CYS ALA SER SER PRO CYS GLN ASN          
SEQRES   2 A   41  GLY GLY SER CYS LYS ASP GLN LEU GLN SER TYR ILE CYS          
SEQRES   3 A   41  PHE CYS LEU PRO ALA PHE GLU GLY ARG ASN CYS GLU THR          
SEQRES   4 A   41  HIS LYS                                                      
HELIX    1   1 ASP A   48  SER A   52  5                                   5    
SHEET    1  S1 2 SER A  60  ASP A  63  0                                        
SHEET    2  S1 2 TYR A  68  PHE A  71 -1                                        
SHEET    1  S2 2 PHE A  76  GLU A  77  0                                        
SHEET    2  S2 2 THR A  83  HIS A  84 -1                                        
SSBOND   1 CYS A   50    CYS A   61                          1555   1555  2.02  
SSBOND   2 CYS A   55    CYS A   70                          1555   1555  2.02  
SSBOND   3 CYS A   72    CYS A   81                          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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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