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Database: PDB
Entry: 2MIJ
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Original site: 2MIJ 
HEADER    ANTIMICROBIAL PROTEIN                   13-DEC-13   2MIJ              
TITLE     NMR STRUCTURE OF THE S-LINKED GLYCOPEPTIDE SUBLANCIN 168              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: SPBC2 PROPHAGE-DERIVED BACTERIOCIN SUBLANCIN-168;          
COMPND   3 CHAIN: A                                                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 STRAIN: 168                                                          
KEYWDS    GLYCOPEPTIDE, ANTIMICROBIAL PROTEIN                                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    15                                                                    
AUTHOR    C.V.GARCIA DE GONZALO,L.ZHU,T.J.OMAN,W.A.VAN DER DONK                 
REVDAT   3   29-JUL-20 2MIJ    1       COMPND REMARK HETNAM LINK                
REVDAT   3 2                   1       SITE   ATOM                              
REVDAT   2   02-APR-14 2MIJ    1       JRNL                                     
REVDAT   1   12-MAR-14 2MIJ    0                                                
JRNL        AUTH   C.V.GARCIA DE GONZALO,L.ZHU,T.J.OMAN,W.A.VAN DER DONK        
JRNL        TITL   NMR STRUCTURE OF THE S-LINKED GLYCOPEPTIDE SUBLANCIN 168.    
JRNL        REF    ACS CHEM.BIOL.                V.   9   796 2014              
JRNL        REFN                   ISSN 1554-8929                               
JRNL        PMID   24405370                                                     
JRNL        DOI    10.1021/CB4008106                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR NIH 2.34                                      
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MIJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JAN-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000103655.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7                                  
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 2 MM [U-98% 13C; U-98% 15N]        
REMARK 210                                   13C,15N-LABELED SUBLANCIN, 90%     
REMARK 210                                   H2O/10% D2O; 2 MM SUBLANCIN, 90%   
REMARK 210                                   H2O/10% D2O; 2 MM [U-100% 15N]     
REMARK 210                                   15N-LABELED SUBLANCIN, 90% H2O/    
REMARK 210                                   10% D2O                            
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   2D 1H-1H TOCSY; 2D DQF-COSY; 2D    
REMARK 210                                   1H-1H NOESY; 3D CBCA(CO)NH; 3D     
REMARK 210                                   HNCA; 3D HNHA; 3D 1H-15N NOESY;    
REMARK 210                                   3D 1H-15N TOCSY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 750 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA; VNMRS                       
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN; AGILENT                    
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, SPARKY                    
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 150                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 15                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
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   O    CYS A    22     H1   BGC A   101              1.52            
REMARK 500   SG   CYS A    22     O5   BGC A   101              1.97            
REMARK 500   SG   CYS A    22     C2   BGC A   101              2.04            
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 LEU A   2        3.83     56.68                                   
REMARK 500  1 ALA A   5      -19.67     66.32                                   
REMARK 500  1 CYS A  22      100.95     47.63                                   
REMARK 500  2 LEU A   2        0.91     58.31                                   
REMARK 500  2 ALA A   5      -20.32     68.26                                   
REMARK 500  2 CYS A  14       -6.65    -56.58                                   
REMARK 500  2 CYS A  22      107.19     52.73                                   
REMARK 500  3 LEU A   2        0.83     57.95                                   
REMARK 500  3 ALA A   5      -20.92     68.87                                   
REMARK 500  3 CYS A  22       90.10     46.42                                   
REMARK 500  4 LEU A   2      102.96     49.37                                   
REMARK 500  4 ALA A   5      -20.61     67.08                                   
REMARK 500  4 CYS A  14        0.25    -63.48                                   
REMARK 500  4 CYS A  22      110.78     54.32                                   
REMARK 500  5 LEU A   2        1.32     58.06                                   
REMARK 500  5 ALA A   5      -19.70     66.82                                   
REMARK 500  5 CYS A  14       -9.57    -58.10                                   
REMARK 500  5 THR A  19     -155.51   -151.34                                   
REMARK 500  5 CYS A  22       93.01     38.14                                   
REMARK 500  6 LEU A   2        0.38     57.73                                   
REMARK 500  6 ALA A   5      -19.34     65.94                                   
REMARK 500  6 CYS A  22       94.39     44.26                                   
REMARK 500  7 LEU A   2        1.10     58.24                                   
REMARK 500  7 ALA A   5      -20.02     68.34                                   
REMARK 500  7 CYS A  22       90.19     44.47                                   
REMARK 500  8 LEU A   2        4.10     59.42                                   
REMARK 500  8 ALA A   5      -16.81     67.25                                   
REMARK 500  8 THR A  19     -113.27    -86.20                                   
REMARK 500  8 CYS A  22      169.33     49.07                                   
REMARK 500  9 ALA A   5      -20.77     65.85                                   
REMARK 500  9 CYS A  14       -3.82    -58.00                                   
REMARK 500  9 CYS A  22      113.22     53.15                                   
REMARK 500 10 LEU A   2       18.31     44.75                                   
REMARK 500 10 ALA A   5      -18.51     67.31                                   
REMARK 500 10 CYS A  22      106.89     51.59                                   
REMARK 500 11 LEU A   2        0.38     57.88                                   
REMARK 500 11 ALA A   5      -22.11     67.65                                   
REMARK 500 11 ILE A  20      -22.97     62.85                                   
REMARK 500 11 CYS A  22      101.00     45.89                                   
REMARK 500 12 LEU A   2       -0.09     58.33                                   
REMARK 500 12 ALA A   5      -20.46     67.87                                   
REMARK 500 12 CYS A  22      120.36     56.26                                   
REMARK 500 13 LEU A   2      158.54     55.59                                   
REMARK 500 13 ALA A   5      -20.72     67.50                                   
REMARK 500 13 CYS A  22      157.66     57.35                                   
REMARK 500 14 LEU A   2        0.32     58.25                                   
REMARK 500 14 ALA A   5      -19.72     66.88                                   
REMARK 500 14 CYS A  14       -5.03    -57.86                                   
REMARK 500 14 CYS A  22       92.91     42.43                                   
REMARK 500 15 LEU A   2      103.16     49.47                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      52 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 19683   RELATED DB: BMRB                                 
DBREF  2MIJ A    1    37  UNP    P68577   SUNA_BACSU      20     56             
SEQRES   1 A   37  GLY LEU GLY LYS ALA GLN CYS ALA ALA LEU TRP LEU GLN          
SEQRES   2 A   37  CYS ALA SER GLY GLY THR ILE GLY CYS GLY GLY GLY ALA          
SEQRES   3 A   37  VAL ALA CYS GLN ASN TYR ARG GLN PHE CYS ARG                  
HET    BGC  A 101      22                                                       
HETNAM     BGC BETA-D-GLUCOPYRANOSE                                             
FORMUL   2  BGC    C6 H12 O6                                                    
HELIX    1   1 ALA A    5  CYS A   14  1                                  10    
HELIX    2   2 VAL A   27  CYS A   36  1                                  10    
SSBOND   1 CYS A    7    CYS A   36                          1555   1555  2.26  
SSBOND   2 CYS A   14    CYS A   29                          1555   1555  2.25  
LINK         SG  CYS A  22                 C1  BGC A 101     1555   1555  0.96  
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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