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Database: PDB
Entry: 2KN1
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HEADER    SIGNALING PROTEIN                       11-AUG-09   2KN1              
TITLE     SOLUTION NMR STRUCTURE OF BCMA                                        
CAVEAT     2KN1    IN MODEL 11, RESIDUE A LYS 49 AND RESIDUE A CY1 50 ARE NOT   
CAVEAT   2 2KN1     PROPERLY LINKED, WITH A C-N BOND DISTANCE OF 6.76 ANGSTROM  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TUMOR NECROSIS FACTOR RECEPTOR SUPERFAMILY MEMBER 17;      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 2-50;                                             
COMPND   5 SYNONYM: B-CELL MATURATION PROTEIN;                                  
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
SOURCE   5 ORGANISM_TAXID: 9606;                                                
SOURCE   6 OTHER_DETAILS: SOLID PHASE PEPTIDE SYNTHESIS                         
KEYWDS    BCMA, BAFF, TNF RECEPTOR, CRD, APRIL, SIGNALING PROTEIN               
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.PELLEGRINI,L.WILLEN,M.PERROUD,D.KRUSHINSKIE,K.STRAUCH,H.CUERVO,     
AUTHOR   2 Y.SUN,E.S.DAY,P.SCHNEIDER,T.S.ZHENG                                  
REVDAT   3   01-MAY-13 2KN1    1       JRNL                                     
REVDAT   2   10-APR-13 2KN1    1       JRNL   VERSN                             
REVDAT   1   23-FEB-11 2KN1    0                                                
JRNL        AUTH   M.PELLEGRINI,L.WILLEN,M.PERROUD,D.KRUSHINSKIE,K.STRAUCH,     
JRNL        AUTH 2 H.CUERVO,E.S.DAY,P.SCHNEIDER,T.S.ZHENG                       
JRNL        TITL   STRUCTURE OF THE EXTRACELLULAR DOMAINS OF HUMAN AND XENOPUS  
JRNL        TITL 2 FN14: IMPLICATIONS IN THE EVOLUTION OF TWEAK AND FN14        
JRNL        TITL 3 INTERACTIONS.                                                
JRNL        REF    FEBS J.                       V. 280  1818 2013              
JRNL        REFN                   ISSN 1742-464X                               
JRNL        PMID   23438059                                                     
JRNL        DOI    10.1111/FEBS.12206                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER A. T. ET.AL.                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KN1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-AUG-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101323.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298-318                            
REMARK 210  PH                             : 6.0                                
REMARK 210  IONIC STRENGTH                 : 10                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 900 UM BCMA, 10 MM SODIUM          
REMARK 210                                   PHOSPHATE, 0.02 % SODIUM AZIDE,    
REMARK 210                                   95% H2O, 5% D2O                    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D NOESY                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS 1.1, SPARKY 3.11               
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : 20 LOWEST ENERGY STRUCTURES        
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: 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: 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   H    TYR A    12     O    ILE A    21              1.54            
REMARK 500   O    ASP A    14     H    HIS A    18              1.56            
REMARK 500   O    CYS A    36     H    CYS A    40              1.59            
REMARK 500   O    TYR A    12     H    ILE A    21              1.60            
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 MET A   3       -2.14     75.76                                   
REMARK 500  1 ALA A   4       73.09    -64.89                                   
REMARK 500  1 GLN A   6       72.67    168.46                                   
REMARK 500  1 ASN A  30      -14.91     76.26                                   
REMARK 500  1 THR A  31       53.35     30.30                                   
REMARK 500  1 THR A  45      146.32    -29.43                                   
REMARK 500  1 SER A  47      146.71     67.78                                   
REMARK 500  1 VAL A  48       93.77     50.67                                   
REMARK 500  1 LYS A  49      158.30     65.08                                   
REMARK 500  2 GLN A   2      139.31     63.71                                   
REMARK 500  2 MET A   3       -7.99     78.50                                   
REMARK 500  2 GLN A   6       73.72    165.28                                   
REMARK 500  2 THR A  31       67.16     11.79                                   
REMARK 500  2 PRO A  32       92.19    -33.48                                   
REMARK 500  2 VAL A  44       55.65   -142.71                                   
REMARK 500  2 THR A  45      171.78     53.37                                   
REMARK 500  2 SER A  47      147.69     62.79                                   
REMARK 500  2 VAL A  48      100.38    168.17                                   
REMARK 500  2 LYS A  49       92.87     56.69                                   
REMARK 500  3 MET A   3       -5.50     77.42                                   
REMARK 500  3 GLN A   6       70.79    176.50                                   
REMARK 500  3 CYS A  23      -21.66   -145.03                                   
REMARK 500  3 THR A  31       75.14      0.32                                   
REMARK 500  3 PRO A  32       94.97    -38.30                                   
REMARK 500  3 VAL A  44       58.01   -141.53                                   
REMARK 500  3 THR A  45      -44.56     82.68                                   
REMARK 500  3 ASN A  46     -164.74     49.29                                   
REMARK 500  3 SER A  47       94.13     74.47                                   
REMARK 500  3 VAL A  48       99.15    168.37                                   
REMARK 500  3 LYS A  49     -167.96    165.31                                   
REMARK 500  4 MET A   3       -6.43     78.93                                   
REMARK 500  4 GLN A   6       71.08    176.36                                   
REMARK 500  4 PRO A  22      167.16    -45.64                                   
REMARK 500  4 CYS A  23      -20.31   -143.01                                   
REMARK 500  4 CYS A  27     -101.23    -34.15                                   
REMARK 500  4 ASN A  30       27.19     47.37                                   
REMARK 500  4 THR A  31       84.13   -176.16                                   
REMARK 500  4 PRO A  32      109.65    -49.84                                   
REMARK 500  4 SER A  43      -37.21   -130.81                                   
REMARK 500  4 THR A  45      -50.18     68.32                                   
REMARK 500  4 ASN A  46     -176.04     50.88                                   
REMARK 500  4 SER A  47      131.54     70.13                                   
REMARK 500  4 VAL A  48       93.51     50.65                                   
REMARK 500  4 LYS A  49     -172.30     55.36                                   
REMARK 500  5 MET A   3      -50.75    159.00                                   
REMARK 500  5 ALA A   4       82.39    -12.07                                   
REMARK 500  5 GLN A   6       70.38    178.48                                   
REMARK 500  5 CYS A  27      -84.57     38.49                                   
REMARK 500  5 SER A  28       55.76   -143.81                                   
REMARK 500  5 THR A  31       77.94   -170.60                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     255 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2KMZ   RELATED DB: PDB                                   
REMARK 900 HUMAN FN14 SOLUTION NMR STRUCTURE                                    
REMARK 900 RELATED ID: 2KN0   RELATED DB: PDB                                   
REMARK 900 XENOPUS FN14 SOLUTION NMR STRUCTURE                                  
DBREF  2KN1 A    1    49  UNP    Q02223   TNR17_HUMAN      2     50             
SEQADV 2KN1 CY1 A   50  UNP  Q02223              INSERTION                      
SEQADV 2KN1 NH2 A   51  UNP  Q02223              INSERTION                      
SEQRES   1 A   51  LEU GLN MET ALA GLY GLN CYS SER GLN ASN GLU TYR PHE          
SEQRES   2 A   51  ASP SER LEU LEU HIS ALA CYS ILE PRO CYS GLN LEU ARG          
SEQRES   3 A   51  CYS SER SER ASN THR PRO PRO LEU THR CYS GLN ARG TYR          
SEQRES   4 A   51  CYS ASN ALA SER VAL THR ASN SER VAL LYS CY1 NH2              
MODRES 2KN1 CY1 A   50  CYS  ACETAMIDOMETHYLCYSTEINE                            
HET    CY1  A  50      21                                                       
HET    NH2  A  51       3                                                       
HETNAM     CY1 ACETAMIDOMETHYLCYSTEINE                                          
HETNAM     NH2 AMINO GROUP                                                      
FORMUL   1  CY1    C6 H12 N2 O3 S                                               
FORMUL   1  NH2    H2 N                                                         
HELIX    1   1 CYS A   23  SER A   28  1                                   6    
HELIX    2   2 CYS A   36  ASN A   41  1                                   6    
SHEET    1   A 2 GLU A  11  PHE A  13  0                                        
SHEET    2   A 2 CYS A  20  PRO A  22 -1  O  ILE A  21   N  TYR A  12           
SSBOND   1 CYS A    7    CYS A   20                          1555   1555  2.03  
SSBOND   2 CYS A   23    CYS A   36                          1555   1555  2.03  
SSBOND   3 CYS A   27    CYS A   40                          1555   1555  2.03  
LINK         C   LYS A  49                 N   CY1 A  50     1555   1555  1.33  
LINK         C   CY1 A  50                 N   NH2 A  51     1555   1555  1.33  
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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