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Database: PDB
Entry: 2RRL
LinkDB: 2RRL
Original site: 2RRL 
HEADER    PROTEIN TRANSPORT                       02-JAN-11   2RRL              
TITLE     SOLUTION STRUCTURE OF THE C-TERMINAL DOMAIN OF THE FLIK               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FLAGELLAR HOOK-LENGTH CONTROL PROTEIN;                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 204-370;                                      
COMPND   5 SYNONYM: FLIK;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 OTHER_DETAILS: SUBSTRATE SPECIFICITY SWITCH (T3S4) DOMAIN            
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM;                         
SOURCE   3 ORGANISM_TAXID: 90371;                                               
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   7 EXPRESSION_SYSTEM_VECTOR: PCOLD-I                                    
KEYWDS    FLIK, FLHB, BACTERIAL FLAGELLA MOTOR, HOOK-LENGTH CONTROL, PROTEIN    
KEYWDS   2 TRANSPORT                                                            
EXPDTA    SOLUTION NMR                                                          
NUMMDL    15                                                                    
AUTHOR    S.MIZUNO,S.TATE,N.KOBAYASHI,H.AMIDA                                   
REVDAT   3   14-JUN-23 2RRL    1       REMARK SEQADV                            
REVDAT   2   28-DEC-11 2RRL    1       JRNL   VERSN                             
REVDAT   1   18-MAY-11 2RRL    0                                                
JRNL        AUTH   S.MIZUNO,H.AMIDA,N.KOBAYASHI,S.AIZAWA,S.TATE                 
JRNL        TITL   THE NMR STRUCTURE OF FLIK, THE TRIGGER FOR THE SWITCH OF     
JRNL        TITL 2 SUBSTRATE SPECIFICITY IN THE FLAGELLAR TYPE III SECRETION    
JRNL        TITL 3 APPARATUS                                                    
JRNL        REF    J.MOL.BIOL.                   V. 409   558 2011              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   21510958                                                     
JRNL        DOI    10.1016/J.JMB.2011.04.008                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA, TALOS, X-PLOR NIH                             
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),           
REMARK   3                 CORNILESCU, DELAGLIO AND BAX (TALOS), SCHWIETERS,    
REMARK   3                 KUSZEWSKI, TJANDRA AND CLORE (X-PLOR NIH)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2RRL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 05-JAN-11.                  
REMARK 100 THE DEPOSITION ID IS D_1000150202.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 6.4                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1MM [U-13C; U-15N] PROTEIN-1;      
REMARK 210                                   50MM SODIUM PHOSPHATE-2; 1MM       
REMARK 210                                   EDTA-3; 90% H2O/10% D2O; 1MM [U-   
REMARK 210                                   13C; U-15N] PROTEIN-4; 50MM        
REMARK 210                                   SODIUM PHOSPHATE-5; 1MM EDTA-6;    
REMARK 210                                   100% D2O; 1MM [U-15N] PROTEIN-7;   
REMARK 210                                   50MM SODIUM PHOSPHATE-8; 1MM       
REMARK 210                                   EDTA-9; 90% H2O/10% D2O; 0.5MM     
REMARK 210                                   [U-15N] PROTEIN-10; 50MM SODIUM    
REMARK 210                                   PHOSPHATE-11; 1MM EDTA-12; 100%    
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 2D 1H-13C HSQC          
REMARK 210                                   AROMATIC; 3D HNCO; 3D HNCA; 3D     
REMARK 210                                   HN(CO)CA; 3D HCACO; 3D HNCACB;     
REMARK 210                                   3D CBCA(CO)NH; 3D C(CO)NH; 3D      
REMARK 210                                   HNCANNH; 3D HBHA(CO)NH; 3D HCCH-   
REMARK 210                                   TOCSY; 3D HCCH-COSY; 3D 1H-13C     
REMARK 210                                   DEC NOESY; 3D 1H-13C NOESY         
REMARK 210                                   ALIPHATIC; 3D 1H-13C NOESY         
REMARK 210                                   AROMATIC; 3D 1H-15N NOESY; 3D 1H-  
REMARK 210                                   15N TOCSY; 3D HNHA; 2D 1H-1H       
REMARK 210                                   NOESY; 2D 1H-1H TOCSY              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DMX; AVANCE                        
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   : 100                                
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: 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   2      171.08     73.80                                   
REMARK 500  1 ASP A   6      118.68     67.71                                   
REMARK 500  1 ALA A   8       -6.11   -165.66                                   
REMARK 500  1 ALA A  12       84.52   -166.30                                   
REMARK 500  1 LEU A  16      115.52   -161.67                                   
REMARK 500  1 ALA A  19      106.64   -168.47                                   
REMARK 500  1 ALA A  20      113.49   -169.01                                   
REMARK 500  1 ALA A  21      102.76   -166.54                                   
REMARK 500  1 SER A  24      119.45   -164.87                                   
REMARK 500  1 ALA A  25       75.20   -168.19                                   
REMARK 500  1 VAL A  27      147.20     72.95                                   
REMARK 500  1 GLU A  28       89.91     67.96                                   
REMARK 500  1 VAL A  29      146.19   -171.25                                   
REMARK 500  1 ASP A  30      167.07     70.03                                   
REMARK 500  1 ALA A  40     -172.51     63.96                                   
REMARK 500  1 ALA A  41      -30.32   -161.92                                   
REMARK 500  1 MET A  42       99.11     65.91                                   
REMARK 500  1 VAL A  60     -176.49     55.33                                   
REMARK 500  1 GLN A  87      -29.68   -166.41                                   
REMARK 500  1 GLN A 100      111.77   -168.08                                   
REMARK 500  1 ASP A 109      -91.50     49.78                                   
REMARK 500  1 ASN A 110       24.11   -148.71                                   
REMARK 500  1 GLU A 153      -46.84   -152.84                                   
REMARK 500  1 SER A 162       33.65   -162.79                                   
REMARK 500  1 SER A 163       97.64    -67.46                                   
REMARK 500  1 GLN A 165       75.54     71.55                                   
REMARK 500  2 ALA A   3     -152.68   -171.16                                   
REMARK 500  2 ASP A   6       92.72     59.44                                   
REMARK 500  2 ALA A  20      103.19   -168.97                                   
REMARK 500  2 SER A  24      109.94   -161.97                                   
REMARK 500  2 LYS A  26       31.53     74.53                                   
REMARK 500  2 VAL A  27       26.62   -153.90                                   
REMARK 500  2 PRO A  35     -144.74    -85.26                                   
REMARK 500  2 ALA A  40       38.40   -163.46                                   
REMARK 500  2 ALA A  41       57.70   -162.56                                   
REMARK 500  2 ASP A 109      -81.59     48.09                                   
REMARK 500  2 ASN A 110       26.10   -142.89                                   
REMARK 500  2 SER A 121     -175.00   -174.05                                   
REMARK 500  2 LEU A 145      -84.20    -63.43                                   
REMARK 500  2 GLU A 153      -44.86   -162.04                                   
REMARK 500  2 GLN A 159      116.74   -160.56                                   
REMARK 500  2 SER A 167     -166.89   -165.29                                   
REMARK 500  3 SER A   4       96.51     62.62                                   
REMARK 500  3 ASP A   6      124.86     71.03                                   
REMARK 500  3 PRO A  15     -166.97    -70.14                                   
REMARK 500  3 ALA A  21      110.29   -163.75                                   
REMARK 500  3 ALA A  22      113.09   -161.09                                   
REMARK 500  3 SER A  24      113.48   -162.80                                   
REMARK 500  3 ALA A  25      104.18   -167.94                                   
REMARK 500  3 ALA A  40       92.14   -165.84                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     265 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 11423   RELATED DB: BMRB                                 
DBREF  2RRL A    3   169  UNP    P26416   FLIK_SALTY     204    370             
SEQADV 2RRL HIS A    1  UNP  P26416              EXPRESSION TAG                 
SEQADV 2RRL MET A    2  UNP  P26416              EXPRESSION TAG                 
SEQRES   1 A  169  HIS MET ALA SER ASP ASP ARG ALA THR GLY PRO ALA LEU          
SEQRES   2 A  169  THR PRO LEU VAL VAL ALA ALA ALA ALA THR SER ALA LYS          
SEQRES   3 A  169  VAL GLU VAL ASP SER PRO PRO ALA PRO VAL THR HIS GLY          
SEQRES   4 A  169  ALA ALA MET PRO THR LEU SER SER ALA THR ALA GLN PRO          
SEQRES   5 A  169  LEU PRO VAL ALA SER ALA PRO VAL LEU SER ALA PRO LEU          
SEQRES   6 A  169  GLY SER HIS GLU TRP GLN GLN THR PHE SER GLN GLN VAL          
SEQRES   7 A  169  MET LEU PHE THR ARG GLN GLY GLN GLN SER ALA GLN LEU          
SEQRES   8 A  169  ARG LEU HIS PRO GLU GLU LEU GLY GLN VAL HIS ILE SER          
SEQRES   9 A  169  LEU LYS LEU ASP ASP ASN GLN ALA GLN LEU GLN MET VAL          
SEQRES  10 A  169  SER PRO HIS SER HIS VAL ARG ALA ALA LEU GLU ALA ALA          
SEQRES  11 A  169  LEU PRO MET LEU ARG THR GLN LEU ALA GLU SER GLY ILE          
SEQRES  12 A  169  GLN LEU GLY GLN SER SER ILE SER SER GLU SER PHE ALA          
SEQRES  13 A  169  GLY GLN GLN GLN SER SER SER GLN GLN GLN SER SER ARG          
HELIX    1   1 SER A   67  GLY A   85  1                                  19    
HELIX    2   2 PRO A   95  GLY A   99  5                                   5    
HELIX    3   3 SER A  121  ALA A  130  1                                  10    
HELIX    4   4 ALA A  130  GLU A  140  1                                  11    
SHEET    1   A 4 SER A  88  LEU A  91  0                                        
SHEET    2   A 4 VAL A 101  ASP A 108 -1  O  ILE A 103   N  ALA A  89           
SHEET    3   A 4 GLN A 111  VAL A 117 -1  O  GLN A 113   N  LYS A 106           
SHEET    4   A 4 GLN A 144  SER A 151  1  O  SER A 149   N  LEU A 114           
CISPEP   1 HIS A   94    PRO A   95          1         0.49                     
CISPEP   2 HIS A   94    PRO A   95          2         1.32                     
CISPEP   3 HIS A   94    PRO A   95          3         1.17                     
CISPEP   4 HIS A   94    PRO A   95          4         2.72                     
CISPEP   5 HIS A   94    PRO A   95          5         1.67                     
CISPEP   6 HIS A   94    PRO A   95          6         0.76                     
CISPEP   7 HIS A   94    PRO A   95          7         1.26                     
CISPEP   8 HIS A   94    PRO A   95          8         0.89                     
CISPEP   9 HIS A   94    PRO A   95          9         0.38                     
CISPEP  10 HIS A   94    PRO A   95         10        -0.59                     
CISPEP  11 HIS A   94    PRO A   95         11         2.03                     
CISPEP  12 HIS A   94    PRO A   95         12         2.15                     
CISPEP  13 HIS A   94    PRO A   95         13         3.50                     
CISPEP  14 HIS A   94    PRO A   95         14         2.41                     
CISPEP  15 HIS A   94    PRO A   95         15         1.76                     
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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