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Database: PDB
Entry: 2JQO
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Original site: 2JQO 
HEADER    STRUCTURAL GENOMICS                     06-JUN-07   2JQO              
TITLE     NMR SOLUTION STRUCTURE OF BACILLUS SUBTILIS YOBA 21-120: NORTHEAST    
TITLE    2 STRUCTURAL GENOMICS CONSORTIUM TARGET SR547                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HYPOTHETICAL PROTEIN YOBA;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: SEQUENCE DATABASE RESIDUES 21-120;                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: YOBA;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC;                           
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET21                                      
KEYWDS    PROTEIN, OB-FOLD, BETA BARREL, STRUCTURAL GENOMICS, PSI-2, PROTEIN    
KEYWDS   2 STRUCTURE INITIATIVE, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG 
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    J.R.CORT,T.A.RAMELOT,C.X.CHEN,M.JANG,K.CUNNINGHAM,L.MA,R.XIAO,J.LIU,  
AUTHOR   2 M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,M.A.KENNEDY,NORTHEAST      
AUTHOR   3 STRUCTURAL GENOMICS CONSORTIUM (NESG)                                
REVDAT   4   19-FEB-20 2JQO    1       REMARK SEQADV                            
REVDAT   3   24-FEB-09 2JQO    1       VERSN                                    
REVDAT   2   02-OCT-07 2JQO    1       AUTHOR                                   
REVDAT   1   03-JUL-07 2JQO    0                                                
JRNL        AUTH   J.R.CORT                                                     
JRNL        TITL   NMR SOLUTION STRUCTURE OF BACILLUS SUBTILIS YOBA 21-120:     
JRNL        TITL 2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET SR547        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AUTOSTRUCTURE, X-PLOR NIH                            
REMARK   3   AUTHORS     : HUANG, TEJERO, POWERS AND MONTELIONE                 
REMARK   3                 (AUTOSTRUCTURE), SCHWIETERS, KUSZEWSKI, TJANDRA      
REMARK   3                 AND CLORE (X-PLOR NIH)                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2JQO COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JUN-07.                  
REMARK 100 THE DEPOSITION ID IS D_1000100168.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 4.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.75 MM [U-100% 13C; U-100% 15N]   
REMARK 210                                   ENTITY, 10 MM DITHIOTHREITOL, 5    
REMARK 210                                   MM CALCIUM CHLORIDE, 100 MM        
REMARK 210                                   SODIUM CHLORIDE, 20 MM AMMONIUM    
REMARK 210                                   ACETATE, 0.02 % SODIUM AZIDE, 95%  
REMARK 210                                   H2O/5% D2O; 0.79 MM [U-100% N15]   
REMARK 210                                   ; 13C FROM 5% 13C-GLUCOSE IN       
REMARK 210                                   GROWTH MEDIUM ENTITY, 10 MM        
REMARK 210                                   DITHIOTHREITOL, 5 MM CALCIUM       
REMARK 210                                   CHLORIDE, 100 MM SODIUM CHLORIDE,  
REMARK 210                                   20 MM AMMONIUM ACETATE, 0.02 %     
REMARK 210                                   SODIUM AZIDE, 95% H2O/5% D2O;      
REMARK 210                                   0.75 MM [U-100% 13C; U-100% 15N]   
REMARK 210                                   ENTITY, 10 MM DITHIOTHREITOL, 5    
REMARK 210                                   MM CALCIUM CHLORIDE, 100 MM        
REMARK 210                                   SODIUM CHLORIDE, 20 MM AMMONIUM    
REMARK 210                                   ACETATE, 0.02 % SODIUM AZIDE,      
REMARK 210                                   100% D2O                           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   3D CBCA(CO)NH; 3D HNCACB; 3D       
REMARK 210                                   HBHA(CO)NH; 3D HCCH-TOCSY; 3D      
REMARK 210                                   HNHA; 3D HNCO; 3D CCH-TOCSY; 3D    
REMARK 210                                   1H-15N NOESY; 3D 1H-13C NOESY;     
REMARK 210                                   4D 1H-13C-13C-1H HMQC-NOESY        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 750 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : SPARKY, FELIX, PSVS                
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   MOLECULAR DYNAMICS, SIMULATED      
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 25                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY, FEWEST RESTRAINT    
REMARK 210                                   VIOLATIONS, FAVORABLE NON-BONDED   
REMARK 210                                   PARAMETERS                         
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   OD1  ASP A    41     HZ3  LYS A    52              1.58            
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 ASN A   7      107.26   -174.69                                   
REMARK 500  1 ASP A  24     -146.44   -115.83                                   
REMARK 500  1 ASN A  56       28.86   -143.57                                   
REMARK 500  1 ASN A  67       37.72   -145.30                                   
REMARK 500  1 THR A  68        5.01    -69.86                                   
REMARK 500  1 HIS A  82      -50.02   -155.95                                   
REMARK 500  1 ASN A  88       93.59     60.73                                   
REMARK 500  2 ASN A   2       75.45   -116.86                                   
REMARK 500  2 PHE A  53       46.09    -99.03                                   
REMARK 500  2 ASN A  67       41.04    -85.55                                   
REMARK 500  2 HIS A  82      -42.01   -144.79                                   
REMARK 500  2 ASN A  88       90.46     51.83                                   
REMARK 500  3 ASN A   2       77.86     60.14                                   
REMARK 500  3 GLU A   5     -163.18     64.29                                   
REMARK 500  3 PHE A  53       41.34    -91.32                                   
REMARK 500  3 LEU A  62       31.57    -88.43                                   
REMARK 500  3 THR A  68       32.52    -79.80                                   
REMARK 500  3 HIS A  82      -45.06   -140.99                                   
REMARK 500  3 GLU A  86       59.49    -90.52                                   
REMARK 500  3 ASN A  88      102.06     68.69                                   
REMARK 500  4 ASP A   9      -87.35    -99.28                                   
REMARK 500  4 ASN A  25      -55.08     75.08                                   
REMARK 500  4 THR A  34       17.11   -146.97                                   
REMARK 500  4 ALA A  36       96.43     61.58                                   
REMARK 500  4 PHE A  53       40.17    -97.40                                   
REMARK 500  4 ASN A  88       92.17     61.09                                   
REMARK 500  4 LEU A 101       96.59     68.92                                   
REMARK 500  4 HIS A 104       81.13     57.68                                   
REMARK 500  5 ASN A   4       75.83     57.79                                   
REMARK 500  5 THR A  11       96.97    -65.03                                   
REMARK 500  5 ASP A  24      -69.87   -123.05                                   
REMARK 500  5 ASN A  25      -75.24   -166.09                                   
REMARK 500  5 ASP A  33     -162.73   -163.58                                   
REMARK 500  5 THR A  34       23.07     82.15                                   
REMARK 500  5 ALA A  36      134.36     70.63                                   
REMARK 500  5 PHE A  53       44.65    -98.81                                   
REMARK 500  5 ASN A  88       90.96     57.98                                   
REMARK 500  5 HIS A 107      -76.65   -118.36                                   
REMARK 500  6 ASN A  88       89.99     60.31                                   
REMARK 500  7 ASP A   9       95.39    -69.25                                   
REMARK 500  7 GLU A  10      -50.61   -163.01                                   
REMARK 500  7 ASP A  24      -73.69    -88.42                                   
REMARK 500  7 ASN A  25      -64.13    171.73                                   
REMARK 500  7 ALA A  36      107.45     64.34                                   
REMARK 500  7 PHE A  53       55.58   -118.58                                   
REMARK 500  7 THR A  68       35.30    -97.29                                   
REMARK 500  7 HIS A  82      -37.70   -152.37                                   
REMARK 500  7 ASN A  88      100.08     42.92                                   
REMARK 500  7 GLU A 102     -175.80    -67.35                                   
REMARK 500  7 HIS A 107      -87.36   -160.71                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     138 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 15288   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: SR547   RELATED DB: TARGETDB                             
DBREF  2JQO A    2   100  UNP    O31835   YOBA_BACSU      22    120             
SEQADV 2JQO MET A    1  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO LEU A  101  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO GLU A  102  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  103  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  104  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  105  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  106  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  107  UNP  O31835              EXPRESSION TAG                 
SEQADV 2JQO HIS A  108  UNP  O31835              EXPRESSION TAG                 
SEQRES   1 A  108  MET ASN LYS ASN GLU GLN ASN GLY ASP GLU THR LYS MET          
SEQRES   2 A  108  GLN SER LEU VAL GLY TYR VAL VAL LEU LYS ASP ASN GLU          
SEQRES   3 A  108  ARG ALA ILE LEU ILE THR ASP THR LYS ALA PRO GLY LYS          
SEQRES   4 A  108  GLU ASP TYR ASN LEU SER GLU GLY GLN LEU MET ASN LYS          
SEQRES   5 A  108  PHE LYS ASN ASN ILE VAL ILE VAL GLY LEU SER GLU ILE          
SEQRES   6 A  108  ASP ASN THR ASP ASP LEU LYS ARG GLY GLU LYS ILE LYS          
SEQRES   7 A  108  VAL TRP PHE HIS THR ARG LYS GLU SER ASN PRO PRO SER          
SEQRES   8 A  108  ALA THR ILE GLN LYS TYR GLU LEU LEU LEU GLU HIS HIS          
SEQRES   9 A  108  HIS HIS HIS HIS                                              
HELIX    1   1 GLU A   40  LEU A   44  5                                   5    
HELIX    2   2 SER A   45  PHE A   53  1                                   9    
HELIX    3   3 ASN A   67  LEU A   71  5                                   5    
SHEET    1   A 6 GLN A  14  LYS A  23  0                                        
SHEET    2   A 6 ARG A  27  ILE A  31 -1  O  ILE A  29   N  LEU A  22           
SHEET    3   A 6 ILE A  57  GLY A  61 -1  O  VAL A  58   N  LEU A  30           
SHEET    4   A 6 SER A  91  LEU A  99  1  O  ALA A  92   N  GLY A  61           
SHEET    5   A 6 GLU A  75  LYS A  85 -1  N  LYS A  78   O  GLU A  98           
SHEET    6   A 6 GLN A  14  LYS A  23 -1  N  GLY A  18   O  ILE A  77           
CISPEP   1 ASN A   88    PRO A   89          1        -1.47                     
CISPEP   2 ASN A   88    PRO A   89          2         7.80                     
CISPEP   3 ASN A   88    PRO A   89          3        -0.68                     
CISPEP   4 ASN A   88    PRO A   89          4        -0.87                     
CISPEP   5 ASN A   88    PRO A   89          5         1.81                     
CISPEP   6 ASN A   88    PRO A   89          6         2.39                     
CISPEP   7 ASN A   88    PRO A   89          7         3.08                     
CISPEP   8 ASN A   88    PRO A   89          8         0.35                     
CISPEP   9 ASN A   88    PRO A   89          9         2.29                     
CISPEP  10 ASN A   88    PRO A   89         10        -0.16                     
CISPEP  11 ASN A   88    PRO A   89         11         2.18                     
CISPEP  12 ASN A   88    PRO A   89         12         1.60                     
CISPEP  13 ASN A   88    PRO A   89         13         3.41                     
CISPEP  14 ASN A   88    PRO A   89         14         1.36                     
CISPEP  15 ASN A   88    PRO A   89         15        -0.05                     
CISPEP  16 ASN A   88    PRO A   89         16        -0.34                     
CISPEP  17 ASN A   88    PRO A   89         17         3.67                     
CISPEP  18 ASN A   88    PRO A   89         18         2.91                     
CISPEP  19 ASN A   88    PRO A   89         19         1.26                     
CISPEP  20 ASN A   88    PRO A   89         20         1.96                     
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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