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Database: PDB
Entry: 1K36
LinkDB: 1K36
Original site: 1K36 
HEADER    HORMONE/GROWTH FACTOR                   02-OCT-01   1K36              
TITLE     NMR STRUCTURE OF HUMAN EPIREGULIN                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EPIREGULIN;                                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 1-46;                                             
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: AD494;                                     
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET32A                                    
KEYWDS    EGF-LIKE FOLD, HORMONE-GROWTH FACTOR COMPLEX                          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    40                                                                    
AUTHOR    K.SATO,K.MIURA,M.TADA,T.AIZAWA,K.MIYAMOTO,K.KAWANO                    
REVDAT   4   23-FEB-22 1K36    1       REMARK                                   
REVDAT   3   24-FEB-09 1K36    1       VERSN                                    
REVDAT   2   17-FEB-04 1K36    1       JRNL                                     
REVDAT   1   30-SEP-03 1K36    0                                                
JRNL        AUTH   K.SATO,T.NAKAMURA,M.MIZUGUCHI,K.MIURA,M.TADA,T.AIZAWA,       
JRNL        AUTH 2 T.GOMI,K.MIYAMOTO,K.KAWANO                                   
JRNL        TITL   SOLUTION STRUCTURE OF EPIREGULIN AND THE EFFECT OF ITS       
JRNL        TITL 2 C-TERMINAL DOMAIN FOR RECEPTOR BINDING AFFINITY              
JRNL        REF    FEBS LETT.                    V. 553   232 2003              
JRNL        REFN                   ISSN 0014-5793                               
JRNL        PMID   14572630                                                     
JRNL        DOI    10.1016/S0014-5793(03)01005-6                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1, X-PLOR 3.1                               
REMARK   3   AUTHORS     : BRUNGER (X-PLOR), BRUNGER (X-PLOR)                   
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF    
REMARK   3  604 RESTRAINTS, 556 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 38        
REMARK   3  DIHEDRAL ANGLE RESTRAINTS, 10 DISTANCE RESTRAINTS FROM HYDROGEN     
REMARK   3  BONDS.                                                              
REMARK   4                                                                      
REMARK   4 1K36 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-OCT-01.                  
REMARK 100 THE DEPOSITION ID IS D_1000014502.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303; 303                           
REMARK 210  PH                             : 3.4; 3.4                           
REMARK 210  IONIC STRENGTH                 : 0; 0                               
REMARK 210  PRESSURE                       : 1 ATM; 1 ATM                       
REMARK 210  SAMPLE CONTENTS                : 1.5MM EPIREGULIN, 90% H2O, 10%     
REMARK 210                                   D2O; 1.5MM EPIREGULIN, 100% D2O    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY; DQF-COSY; 2D TOCSY       
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DMX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY SIMULATED        
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 40                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D              
REMARK 210  HOMONUCLEAR TECHNIQUES.                                             
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 SER A   7     -151.28   -110.91                                   
REMARK 500  1 ASP A   9       24.84     45.29                                   
REMARK 500  1 ASN A  11       76.47   -103.67                                   
REMARK 500  1 TYR A  13      -60.49   -135.64                                   
REMARK 500  1 SER A  26       89.45    -29.21                                   
REMARK 500  1 VAL A  34      104.88    -52.51                                   
REMARK 500  1 VAL A  39       43.50    -85.69                                   
REMARK 500  1 ARG A  40       20.14   -156.64                                   
REMARK 500  1 CYS A  41       90.73     27.57                                   
REMARK 500  1 GLU A  42      -36.51   -154.89                                   
REMARK 500  2 SER A   2       41.53   -155.14                                   
REMARK 500  2 SER A   7       17.22   -155.96                                   
REMARK 500  2 SER A   8      -70.39   -151.79                                   
REMARK 500  2 ASN A  11       44.89   -100.69                                   
REMARK 500  2 TYR A  13      -65.04    -94.08                                   
REMARK 500  2 SER A  26       89.14    -29.15                                   
REMARK 500  2 VAL A  39       43.76    -85.04                                   
REMARK 500  2 ARG A  40       13.80   -150.29                                   
REMARK 500  2 CYS A  41       88.52     29.56                                   
REMARK 500  2 GLU A  42      -36.90   -154.85                                   
REMARK 500  3 SER A   7     -152.20   -124.96                                   
REMARK 500  3 ASP A   9       19.57     52.68                                   
REMARK 500  3 ASN A  11       76.21   -105.84                                   
REMARK 500  3 MET A  25       67.90   -151.18                                   
REMARK 500  3 SER A  26       90.10    -29.30                                   
REMARK 500  3 VAL A  34      102.07    -49.09                                   
REMARK 500  3 ARG A  40       20.31   -145.91                                   
REMARK 500  3 CYS A  41       94.56     30.55                                   
REMARK 500  3 GLU A  42      -37.00   -155.07                                   
REMARK 500  4 SER A   2       60.39   -156.32                                   
REMARK 500  4 CYS A   6     -150.62    -86.70                                   
REMARK 500  4 SER A   7     -155.35   -149.96                                   
REMARK 500  4 ASP A   9       31.42   -144.87                                   
REMARK 500  4 MET A  10       17.51   -152.39                                   
REMARK 500  4 MET A  25       71.02   -157.11                                   
REMARK 500  4 SER A  26       89.89    -29.26                                   
REMARK 500  4 VAL A  34       96.44    -43.36                                   
REMARK 500  4 GLU A  42      -28.25   -152.59                                   
REMARK 500  5 CYS A   6     -124.55    -91.91                                   
REMARK 500  5 SER A   7     -154.38   -146.77                                   
REMARK 500  5 SER A  26       92.00    -29.56                                   
REMARK 500  5 VAL A  34       29.59    -76.28                                   
REMARK 500  5 THR A  37       43.47   -108.85                                   
REMARK 500  5 VAL A  39       35.64    -87.55                                   
REMARK 500  5 CYS A  41       78.80     34.02                                   
REMARK 500  5 GLU A  42      -33.65   -142.24                                   
REMARK 500  6 SER A   2       56.43   -114.09                                   
REMARK 500  6 THR A   4     -165.14   -124.03                                   
REMARK 500  6 CYS A   6     -155.83   -105.23                                   
REMARK 500  6 SER A   7     -138.31   -147.42                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     368 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  31         0.31    SIDE CHAIN                              
REMARK 500  1 ARG A  40         0.29    SIDE CHAIN                              
REMARK 500  2 ARG A  40         0.26    SIDE CHAIN                              
REMARK 500  3 ARG A  31         0.25    SIDE CHAIN                              
REMARK 500  3 ARG A  40         0.29    SIDE CHAIN                              
REMARK 500  4 ARG A  31         0.27    SIDE CHAIN                              
REMARK 500  5 ARG A  31         0.28    SIDE CHAIN                              
REMARK 500  5 ARG A  40         0.32    SIDE CHAIN                              
REMARK 500  6 ARG A  31         0.21    SIDE CHAIN                              
REMARK 500  6 ARG A  40         0.31    SIDE CHAIN                              
REMARK 500  7 ARG A  31         0.31    SIDE CHAIN                              
REMARK 500  7 ARG A  40         0.27    SIDE CHAIN                              
REMARK 500  8 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500  8 ARG A  40         0.29    SIDE CHAIN                              
REMARK 500  9 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500  9 ARG A  40         0.17    SIDE CHAIN                              
REMARK 500 10 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500 10 ARG A  40         0.19    SIDE CHAIN                              
REMARK 500 11 ARG A  31         0.31    SIDE CHAIN                              
REMARK 500 11 ARG A  40         0.21    SIDE CHAIN                              
REMARK 500 12 ARG A  31         0.29    SIDE CHAIN                              
REMARK 500 12 ARG A  40         0.23    SIDE CHAIN                              
REMARK 500 13 ARG A  31         0.31    SIDE CHAIN                              
REMARK 500 13 ARG A  40         0.11    SIDE CHAIN                              
REMARK 500 14 ARG A  31         0.16    SIDE CHAIN                              
REMARK 500 14 ARG A  40         0.11    SIDE CHAIN                              
REMARK 500 15 ARG A  31         0.23    SIDE CHAIN                              
REMARK 500 16 ARG A  31         0.31    SIDE CHAIN                              
REMARK 500 16 ARG A  40         0.23    SIDE CHAIN                              
REMARK 500 17 ARG A  31         0.30    SIDE CHAIN                              
REMARK 500 17 ARG A  40         0.19    SIDE CHAIN                              
REMARK 500 18 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500 18 ARG A  40         0.27    SIDE CHAIN                              
REMARK 500 19 ARG A  31         0.17    SIDE CHAIN                              
REMARK 500 19 ARG A  40         0.26    SIDE CHAIN                              
REMARK 500 20 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500 20 ARG A  40         0.22    SIDE CHAIN                              
REMARK 500 21 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500 21 ARG A  40         0.20    SIDE CHAIN                              
REMARK 500 22 ARG A  31         0.32    SIDE CHAIN                              
REMARK 500 22 ARG A  40         0.28    SIDE CHAIN                              
REMARK 500 23 ARG A  31         0.23    SIDE CHAIN                              
REMARK 500 23 ARG A  40         0.18    SIDE CHAIN                              
REMARK 500 24 ARG A  31         0.26    SIDE CHAIN                              
REMARK 500 24 ARG A  40         0.28    SIDE CHAIN                              
REMARK 500 25 ARG A  31         0.30    SIDE CHAIN                              
REMARK 500 25 ARG A  40         0.32    SIDE CHAIN                              
REMARK 500 26 ARG A  31         0.31    SIDE CHAIN                              
REMARK 500 26 ARG A  40         0.25    SIDE CHAIN                              
REMARK 500 27 ARG A  31         0.30    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      77 PLANE DEVIATIONS.                             
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1K37   RELATED DB: PDB                                   
REMARK 900 1K37 IS MINIMIZED AVERAGE STRUCTURE                                  
DBREF  1K36 A    1    46  UNP    O14944   EREG_HUMAN      63    108             
SEQRES   1 A   46  VAL SER ILE THR LYS CYS SER SER ASP MET ASN GLY TYR          
SEQRES   2 A   46  CYS LEU HIS GLY GLN CYS ILE TYR LEU VAL ASP MET SER          
SEQRES   3 A   46  GLN ASN TYR CYS ARG CYS GLU VAL GLY TYR THR GLY VAL          
SEQRES   4 A   46  ARG CYS GLU HIS PHE PHE LEU                                  
SHEET    1   A 3 ILE A   3  THR A   4  0                                        
SHEET    2   A 3 GLY A  17  LEU A  22 -1  O  TYR A  21   N  THR A   4           
SHEET    3   A 3 GLN A  27  CYS A  32 -1  O  ARG A  31   N  GLN A  18           
SSBOND   1 CYS A    6    CYS A   19                          1555   1555  2.98  
SSBOND   2 CYS A   14    CYS A   30                          1555   1555  2.98  
SSBOND   3 CYS A   32    CYS A   41                          1555   1555  2.99  
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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