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Database: PDB
Entry: 5MWW
LinkDB: 5MWW
Original site: 5MWW 
HEADER    TRANSFERASE                             20-JAN-17   5MWW              
TITLE     SIGMA1.1 DOMAIN OF SIGMAA FROM BACILLUS SUBTILIS                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: RNA POLYMERASE SIGMA FACTOR SIGA;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: SIGA, A9D36_07220, AX282_18545, B4122_2417, B4122_4198,        
SOURCE   5 B4417_0909, SAMN05878487_2592;                                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    AUTOINHIBITOR, TRANSFERASE                                            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.ZACHRDLA,P.PADRTA,A.RABATINOVA,H.SANDEROVA,I.BARVIK,L.KRASNY,       
AUTHOR   2 L.ZIDEK                                                              
REVDAT   2   26-JUL-17 5MWW    1                                                
REVDAT   1   14-JUN-17 5MWW    0                                                
JRNL        AUTH   M.ZACHRDLA,P.PADRTA,A.RABATINOVA,H.SANDEROVA,I.BARVIK,       
JRNL        AUTH 2 L.KRASNY,L.ZIDEK                                             
JRNL        TITL   SOLUTION STRUCTURE OF DOMAIN 1.1 OF THE SIGMA (A) FACTOR     
JRNL        TITL 2 FROM BACILLUS SUBTILIS IS PREFORMED FOR BINDING TO THE RNA   
JRNL        TITL 3 POLYMERASE CORE.                                             
JRNL        REF    J. BIOL. CHEM.                V. 292 11610 2017              
JRNL        REFN                   ESSN 1083-351X                               
JRNL        PMID   28539362                                                     
JRNL        DOI    10.1074/JBC.M117.784074                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER A. T. ET.AL.                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5MWW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 20-JAN-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200003145.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298.2                              
REMARK 210  PH                             : 6.6                                
REMARK 210  IONIC STRENGTH                 : 10                                 
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 0.6 MM [U-15N] SIGMA1.1, 10 MM     
REMARK 210                                   NA- SODIUM CHLORIDE, 20 MM NA-     
REMARK 210                                   SODIUM PHOSPHATE, 6 MM NA-         
REMARK 210                                   SODIUM AZIDE, 90% H2O/10% D2O;     
REMARK 210                                   0.8 MM [U-13C; U-15N] SIGMA1.1,    
REMARK 210                                   10 MM NA- SODIUM CHLORIDE, 20 MM   
REMARK 210                                   NA- SODIUM PHOSPHATE, 6 MM NA-     
REMARK 210                                   SODIUM AZIDE, 90% H2O/10% D2O;     
REMARK 210                                   0.8 MM [U-13C; U-15N] SIGMA1.1,    
REMARK 210                                   10 MM NA- SODIUM CHLORIDE, 20 MM   
REMARK 210                                   NA- SODIUM PHOSPHATE, 6 MM NA-     
REMARK 210                                   SODIUM AZIDE, 5 % NA-              
REMARK 210                                   POLYACRYLAMIDE GEL, 90% H2O/10%    
REMARK 210                                   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                                   HN(CO)CA; 3D HNCO; 1D 1H; 3D       
REMARK 210                                   HCCH-TOCSY; 3D TOCSY-HSQC; 15N-    
REMARK 210                                   NOESY-HSQC; 13CALI-NOESY-HSQC;     
REMARK 210                                   13CARO-NOESY-HSQC; 3D H(CC)(CO)    
REMARK 210                                   NH; 3D (H)CC(CO)NH; 3D HNHA; 1H,   
REMARK 210                                   15N-IPAP; HN[C]-S3E; 13C-          
REMARK 210                                   DETECTED (H)CACO-IPAP              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 850 MHZ; 700 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCEIII                          
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 150                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 5500 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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   H1   ALA A     1     OD2  ASP A    13              1.54            
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 LYS A   3      151.87    -49.08                                   
REMARK 500  1 SER A  64      -82.32    -74.17                                   
REMARK 500  1 GLU A  65      -31.00    167.81                                   
REMARK 500  1 GLU A  68      123.95    162.95                                   
REMARK 500  1 THR A  69      -11.87   -171.55                                   
REMARK 500  2 GLU A   7       78.96     75.37                                   
REMARK 500  2 GLU A  42       72.60     79.13                                   
REMARK 500  2 SER A  64      -82.01    -79.04                                   
REMARK 500  2 GLU A  65      -35.42    161.97                                   
REMARK 500  2 GLU A  68      138.36    179.92                                   
REMARK 500  2 THR A  69       72.61   -150.56                                   
REMARK 500  2 GLU A  70      -31.08   -138.69                                   
REMARK 500  3 ASP A   2      -52.14    178.71                                   
REMARK 500  3 GLU A   7     -175.14     62.55                                   
REMARK 500  3 SER A  64      -75.23    -79.22                                   
REMARK 500  3 GLU A  65      -19.28    163.17                                   
REMARK 500  3 GLU A  68     -162.10    163.78                                   
REMARK 500  4 ASP A   2      -32.78   -135.96                                   
REMARK 500  4 GLU A  65      -33.70     74.89                                   
REMARK 500  4 GLU A  68      166.25     74.53                                   
REMARK 500  5 ASP A   2     -155.75   -106.81                                   
REMARK 500  5 GLU A  42       78.81     62.29                                   
REMARK 500  5 GLU A  65      -52.40     71.40                                   
REMARK 500  5 GLU A  68      144.98     76.38                                   
REMARK 500  6 SER A  64      -81.17    -74.69                                   
REMARK 500  6 GLU A  65      -39.11    166.88                                   
REMARK 500  6 GLU A  68     -168.28     56.57                                   
REMARK 500  6 THR A  69       29.15   -160.61                                   
REMARK 500  7 ASP A   2      -87.48   -164.20                                   
REMARK 500  7 PHE A  41     -159.06   -100.32                                   
REMARK 500  7 GLU A  65      -47.10     70.60                                   
REMARK 500  7 HIS A  74     -171.84     66.74                                   
REMARK 500  8 ASP A   2      -28.18     70.06                                   
REMARK 500  8 PHE A  41     -162.93   -114.60                                   
REMARK 500  8 SER A  64      -76.40    -78.06                                   
REMARK 500  8 GLU A  65      -13.63    157.24                                   
REMARK 500  8 GLU A  68      142.07   -178.34                                   
REMARK 500  8 LEU A  72      -58.27   -139.51                                   
REMARK 500  8 HIS A  74      106.07    179.72                                   
REMARK 500  9 ASP A   2     -165.73   -109.41                                   
REMARK 500  9 HIS A   6      -55.56     74.25                                   
REMARK 500  9 GLU A  42       68.57     66.48                                   
REMARK 500  9 GLU A  65      -38.90     73.91                                   
REMARK 500  9 ASP A  71       72.39   -100.41                                   
REMARK 500 10 ASP A   2      -88.37     64.89                                   
REMARK 500 10 HIS A   6      -72.36   -155.41                                   
REMARK 500 10 GLU A   7       97.66   -162.26                                   
REMARK 500 10 SER A  64      -81.97    -70.46                                   
REMARK 500 10 GLU A  65      -22.05    156.78                                   
REMARK 500 10 THR A  69       19.22   -149.46                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     104 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  5 ARG A  26         0.11    SIDE CHAIN                              
REMARK 500  6 ARG A  37         0.08    SIDE CHAIN                              
REMARK 500 14 ARG A  26         0.09    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 34089   RELATED DB: BMRB                                 
REMARK 900 SIGMA1.1 DOMAIN OF SIGMAA FROM BACILLUS SUBTILIS                     
DBREF1 5MWW A    1    71  UNP                  A0A063XB56_BACIU                 
DBREF2 5MWW A     A0A063XB56                          2          72             
SEQADV 5MWW LEU A   72  UNP  A0A063XB5           EXPRESSION TAG                 
SEQADV 5MWW GLU A   73  UNP  A0A063XB5           EXPRESSION TAG                 
SEQADV 5MWW HIS A   74  UNP  A0A063XB5           EXPRESSION TAG                 
SEQADV 5MWW HIS A   75  UNP  A0A063XB5           EXPRESSION TAG                 
SEQADV 5MWW HIS A   76  UNP  A0A063XB5           EXPRESSION TAG                 
SEQRES   1 A   76  ALA ASP LYS GLN THR HIS GLU THR GLU LEU THR PHE ASP          
SEQRES   2 A   76  GLN VAL LYS GLU GLN LEU THR GLU SER GLY LYS LYS ARG          
SEQRES   3 A   76  GLY VAL LEU THR TYR GLU GLU ILE ALA GLU ARG MET SER          
SEQRES   4 A   76  SER PHE GLU ILE GLU SER ASP GLN MET ASP GLU TYR TYR          
SEQRES   5 A   76  GLU PHE LEU GLY GLU GLN GLY VAL GLU LEU ILE SER GLU          
SEQRES   6 A   76  ASN GLU GLU THR GLU ASP LEU GLU HIS HIS HIS                  
HELIX    1 AA1 THR A   11  GLY A   27  1                                  17    
HELIX    2 AA2 TYR A   31  MET A   38  1                                   8    
HELIX    3 AA3 SER A   39  PHE A   41  5                                   3    
HELIX    4 AA4 GLU A   44  GLY A   59  1                                  16    
SHEET    1 AA1 2 VAL A  28  THR A  30  0                                        
SHEET    2 AA1 2 GLU A  61  ILE A  63  1  O  GLU A  61   N  LEU A  29           
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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