GenomeNet

Database: PDB
Entry: 1EMN
LinkDB: 1EMN
Original site: 1EMN 
HEADER    MATRIX PROTEIN                          05-AUG-96   1EMN              
TITLE     NMR STUDY OF A PAIR OF FIBRILLIN CA2+ BINDING EPIDERMAL               
TITLE    2 GROWTH FACTOR-LIKE DOMAINS, MINIMIZED AVERAGE STRUCTURE              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FIBRILLIN;                                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CA2+ BINDING EPIDERMAL GROWTH FACTOR-LIKE DOMAIN,          
COMPND   5 RESIDUES 2124 - 2205;                                                
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: SKIN;                                                         
SOURCE   6 TISSUE: SKIN (DERMIS);                                               
SOURCE   7 CELL: FIBROBLAST;                                                    
SOURCE   8 GENE: FBN1;                                                          
SOURCE   9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  10 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  11 EXPRESSION_SYSTEM_STRAIN: NM554 (HIS TAG);                           
SOURCE  12 EXPRESSION_SYSTEM_PLASMID: PQE30 (QIAGEN);                           
SOURCE  13 EXPRESSION_SYSTEM_GENE: FBN1                                         
KEYWDS    EXTRACELLULAR MATRIX, CALCIUM-BINDING, GLYCOPROTEIN, REPEAT,          
KEYWDS   2 SIGNAL, MULTIGENE FAMILY, DISEASE MUTATION, EGF-LIKE DOMAIN,         
KEYWDS   3 HUMAN FIBRILLIN-1 FRAGMENT, MATRIX PROTEIN                           
EXPDTA    SOLUTION NMR                                                          
AUTHOR    A.K.DOWNING,I.D.CAMPBELL,P.A.HANDFORD                                 
REVDAT   2   24-FEB-09 1EMN    1       VERSN                                    
REVDAT   1   23-DEC-96 1EMN    0                                                
JRNL        AUTH   A.K.DOWNING,V.KNOTT,J.M.WERNER,C.M.CARDY,                    
JRNL        AUTH 2 I.D.CAMPBELL,P.A.HANDFORD                                    
JRNL        TITL   SOLUTION STRUCTURE OF A PAIR OF CALCIUM-BINDING              
JRNL        TITL 2 EPIDERMAL GROWTH FACTOR-LIKE DOMAINS: IMPLICATIONS           
JRNL        TITL 3 FOR THE MARFAN SYNDROME AND OTHER GENETIC                    
JRNL        TITL 4 DISORDERS.                                                   
JRNL        REF    CELL(CAMBRIDGE,MASS.)         V.  85   597 1996              
JRNL        REFN                   ISSN 0092-8674                               
JRNL        PMID   8653794                                                      
JRNL        DOI    10.1016/S0092-8674(00)81259-3                                
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   V.KNOTT,A.K.DOWNING,C.M.CARDY,P.HANDFORD                     
REMARK   1  TITL   CALCIUM BINDING PROPERTIES OF AN EPIDERMAL GROWTH            
REMARK   1  TITL 2 FACTOR-LIKE DOMAIN PAIR FROM HUMAN FIBRILLIN-1               
REMARK   1  REF    J.MOL.BIOL.                   V. 255    22 1996              
REMARK   1  REFN                   ISSN 0022-2836                               
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 1EMN 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) : 308                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 1H-NOESY, COSY, TOCSY              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ, 750 MHZ          
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER, OMEGA                      
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : X-PLOR                             
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : F(NOE) < 165 KJ MOL-1 TORSION      
REMARK 210                                   ANGLE CONSTRAINTS VIOLATED BY      
REMARK 210                                   > 3 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 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    ALA A2125       38.86     95.97                                   
REMARK 500    VAL A2126      107.61    -51.61                                   
REMARK 500    ASP A2127      106.68    -43.92                                   
REMARK 500    MET A2128      121.94    -35.17                                   
REMARK 500    GLU A2130      -41.87     79.52                                   
REMARK 500    VAL A2136     -105.44   -114.40                                   
REMARK 500    CYS A2137      -87.75    -63.31                                   
REMARK 500    LYS A2138       93.13     76.43                                   
REMARK 500    HIS A2139       54.25     72.49                                   
REMARK 500    ASP A2146      -80.39    -50.29                                   
REMARK 500    SER A2148     -161.40   -169.39                                   
REMARK 500    PRO A2154     -168.03    -63.50                                   
REMARK 500    ALA A2160       56.65   -100.36                                   
REMARK 500    ASN A2162      -53.91    166.79                                   
REMARK 500    VAL A2172      -73.52    -90.27                                   
REMARK 500    ASN A2174       99.83    -38.87                                   
REMARK 500    ASN A2178      -36.46   -154.31                                   
REMARK 500    CYS A2192     -176.37    -49.16                                   
REMARK 500    GLU A2194      128.20    -19.85                                   
REMARK 500    PHE A2196     -164.45   -119.79                                   
REMARK 500    PRO A2198     -160.04    -66.78                                   
REMARK 500    PRO A2200      -80.22    -62.45                                   
REMARK 500    MET A2202      -76.02   -118.74                                   
REMARK 500    THR A2203     -166.86   -174.07                                   
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    ARG A2150         0.27    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620  (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;              
REMARK 620  SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                            
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A2224  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ASP A2127   OD1                                                    
REMARK 620 2 MET A2128   O    80.6                                              
REMARK 620 3 GLU A2130   OE1 137.3  69.0                                        
REMARK 620 4 GLU A2130   OE2  93.3  69.3  48.7                                  
REMARK 620 5 ASP A2127   OD2  39.9 117.9 164.1 118.3                            
REMARK 620 6 ASN A2144   OD1  99.9 101.3 114.6 162.5  79.1                      
REMARK 620 7 ASN A2144   ND2 131.3  72.3  67.0 112.9 128.0  49.6                
REMARK 620 8 THR A2145   O    94.8 168.5 108.9 100.6  61.2  89.8 117.8          
REMARK 620 N                    1     2     3     4     5     6     7           
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A2225  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLY A2187   O                                                      
REMARK 620 2 ASP A2166   OD2 101.3                                              
REMARK 620 3 THR A2167   O   160.6  91.5                                        
REMARK 620 4 ASN A2183   OD1 122.0 118.1  61.9                                  
REMARK 620 5 GLU A2169   OE1  92.6 110.6  69.1 109.2                            
REMARK 620 6 GLU A2169   OE2  53.9  87.9 112.8 152.8  49.2                      
REMARK 620 7 VAL A2184   O    88.8  53.0 110.6  83.8 163.4 121.0                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: CA1                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: CALCIUM BINDING SITE FOR EGF-LIKE DOMAIN 32.       
REMARK 800 SITE_IDENTIFIER: CA2                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: CALCIUM BINDING SITE FOR EGF-LIKE DOMAIN 33.       
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 2224                 
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 2225                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1EMO   RELATED DB: PDB                                   
DBREF  1EMN A 2124  2205  UNP    P35555   FBN1_HUMAN    2124   2205             
SEQADV 1EMN ILE A 2158  UNP  P35555    THR  2158 CONFLICT                       
SEQRES   1 A   82  SER ALA VAL ASP MET ASP GLU CYS LYS GLU PRO ASP VAL          
SEQRES   2 A   82  CYS LYS HIS GLY GLN CYS ILE ASN THR ASP GLY SER TYR          
SEQRES   3 A   82  ARG CYS GLU CYS PRO PHE GLY TYR ILE LEU ALA GLY ASN          
SEQRES   4 A   82  GLU CYS VAL ASP THR ASP GLU CYS SER VAL GLY ASN PRO          
SEQRES   5 A   82  CYS GLY ASN GLY THR CYS LYS ASN VAL ILE GLY GLY PHE          
SEQRES   6 A   82  GLU CYS THR CYS GLU GLU GLY PHE GLU PRO GLY PRO MET          
SEQRES   7 A   82  MET THR CYS GLU                                              
HET     CA  A2224       1                                                       
HET     CA  A2225       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    2(CA 2+)                                                     
HELIX    1  H1 GLU A 2169  SER A 2171  5                                   3    
SHEET    1  S1 2 GLN A2141  CYS A2142  0                                        
SHEET    2  S1 2 CYS A2151  GLU A2152 -1  N  GLU A2152   O  GLN A2141           
SHEET    1  S2 2 TYR A2157  ALA A2160  0                                        
SHEET    2  S2 2 GLU A2163  ASP A2166 -1  O  VAL A2165   N  ILE A2158           
SHEET    1  S3 2 CYS A2181  ASN A2183  0                                        
SHEET    2  S3 2 PHE A2188  CYS A2190 -1  O  GLU A2189   N  LYS A2182           
SSBOND   1 CYS A 2131    CYS A 2142                          1555   1555  2.02  
SSBOND   2 CYS A 2137    CYS A 2151                          1555   1555  2.02  
SSBOND   3 CYS A 2153    CYS A 2164                          1555   1555  2.02  
SSBOND   4 CYS A 2170    CYS A 2181                          1555   1555  2.02  
SSBOND   5 CYS A 2176    CYS A 2190                          1555   1555  2.02  
SSBOND   6 CYS A 2192    CYS A 2204                          1555   1555  2.02  
LINK        CA    CA A2224                 OD1 ASP A2127     1555   1555  2.47  
LINK        CA    CA A2224                 O   MET A2128     1555   1555  2.65  
LINK        CA    CA A2224                 OE1 GLU A2130     1555   1555  2.61  
LINK        CA    CA A2224                 OE2 GLU A2130     1555   1555  2.61  
LINK        CA    CA A2224                 OD2 ASP A2127     1555   1555  3.36  
LINK        CA    CA A2224                 OD1 ASN A2144     1555   1555  2.64  
LINK        CA    CA A2224                 ND2 ASN A2144     1555   1555  2.56  
LINK        CA    CA A2224                 O   THR A2145     1555   1555  2.63  
LINK        CA    CA A2225                 O   GLY A2187     1555   1555  2.44  
LINK        CA    CA A2225                 OD2 ASP A2166     1555   1555  2.56  
LINK        CA    CA A2225                 O   THR A2167     1555   1555  2.46  
LINK        CA    CA A2225                 OD1 ASN A2183     1555   1555  2.62  
LINK        CA    CA A2225                 OE1 GLU A2169     1555   1555  2.54  
LINK        CA    CA A2225                 OE2 GLU A2169     1555   1555  2.62  
LINK        CA    CA A2225                 O   VAL A2184     1555   1555  2.61  
SITE     1 CA1  6 ASP A2127  ASP A2129  GLU A2130  ASN A2144                    
SITE     2 CA1  6 TYR A2149   CA A2224                                          
SITE     1 CA2  6 ASP A2166  ASP A2168  GLU A2169  ASN A2183                    
SITE     2 CA2  6 PHE A2188   CA A2225                                          
SITE     1 AC1  7 ASP A2127  MET A2128  GLU A2130  ASN A2144                    
SITE     2 AC1  7 THR A2145  ASP A2146  SER A2148                               
SITE     1 AC2  6 ASP A2166  THR A2167  GLU A2169  ASN A2183                    
SITE     2 AC2  6 VAL A2184  GLY A2187                                          
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                                                                             
DBGET integrated database retrieval system