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Database: PDB
Entry: 2K14
LinkDB: 2K14
Original site: 2K14 
HEADER    UNKNOWN FUNCTION                        20-FEB-08   2K14              
TITLE     SOLUTION STRUCTURE OF THE SOLUBLE DOMAIN OF THE NFED                  
TITLE    2 PROTEIN YUAF FROM BACILLUS SUBTILIS                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: YUAF PROTEIN;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: C-TERMINAL DOMAIN (UNP RESIDUES 97-174);                   
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 STRAIN: MARBURG 168;                                                 
SOURCE   4 GENE: YUAF;                                                          
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   7 EXPRESSION_SYSTEM_VECTOR: PHIHO1421;                                 
SOURCE   8 OTHER_DETAILS: THE PLASMID PHIHO1421 WAS CONSTRUCTED BY              
SOURCE   9 FUSING THE CODING SEQUENCE OF RESIDUES 97-174 OF YUAF TO             
SOURCE  10 THE 3'-END OF THE MALE GENE CONTAINING AN ADDITIONAL                 
SOURCE  11 THROMBIN CLEAVAGE SITE. THE SOLUBLE C-TERMINAL DOMAIN OF             
SOURCE  12 YUAF WAS GENERATED BY CLEAVING OFF THE MALE PART BY                  
SOURCE  13 DIGESTION WITH THROMBIN.                                             
KEYWDS    YUAF, BACILLUS SUBTILIS, NFED-LIKE PROTEIN, CELLULAR STRESS,          
KEYWDS   2 UNKNOWN FUNCTION                                                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    C.A.WALKER,M.HINDERHOFER,D.J.WITTE,W.BOOS,H.M.MOLLER                  
REVDAT   3   24-FEB-09 2K14    1       VERSN                                    
REVDAT   2   30-SEP-08 2K14    1       JRNL                                     
REVDAT   1   26-AUG-08 2K14    0                                                
JRNL        AUTH   C.A.WALKER,M.HINDERHOFER,D.J.WITTE,W.BOOS,                   
JRNL        AUTH 2 H.M.MOLLER                                                   
JRNL        TITL   SOLUTION STRUCTURE OF THE SOLUBLE DOMAIN OF THE              
JRNL        TITL 2 NFED PROTEIN YUAF FROM BACILLUS SUBTILIS.                    
JRNL        REF    J.BIOMOL.NMR                  V.  42    69 2008              
JRNL        REFN                   ISSN 0925-2738                               
JRNL        PMID   18696230                                                     
JRNL        DOI    10.1007/S10858-008-9261-3                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : AMBER 8                                              
REMARK   3   AUTHORS     : CASE, DARDEN, CHEATHAM, III, SIMMERLING, WANG,       
REMARK   3                 DUKE, LUO, AND KOLLM                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: 400 STARTING STRUCTURES FOR               
REMARK   3  REFINEMENT WERE GENERATED WITH THE FINAL SET OF CONSTRAINTS BY      
REMARK   3  TORSION ANGLE DYNAMICS IN CYANA 2.0., REFINEMENT OF THE FINAL       
REMARK   3  STRUCTURAL ENSEMBLE WAS CARRIED OUT BY MOLECULAR DYNAMICS           
REMARK   3  SIMULATED ANNEALING IN AMBER 8. THE 100 STRUCTURES WITH LOWEST      
REMARK   3  TARGET FUNCTION IN CYANA 2.0 WERE IMPORTED INTO AMBER 8,            
REMARK   3  MINIMIZED AND SUBJECTED TO SIMULATED ANNEALING IN VACUUM WITH       
REMARK   3  CHARGES REDUCED TO 20% OF THEIR ORIGINAL VALUE. THE FINAL           
REMARK   3  ROUND OF SIMULATED ANNEALING WAS CARRIED OUT WITHIN A               
REMARK   3  GENERALIZED-BORN SOLVATION MODEL WITH FULL CHARGES FOLLOWED BY      
REMARK   3  ENERGY MINIMIZATION. CONSTRAINTS FROM CYANA WERE TRANSLATED         
REMARK   3  INTO AMBER 8 FORMAT TAKING STEREOSPECIFIC ASSIGNMENTS,              
REMARK   3  PSEUDOATOM CORRECTIONS AND NOE-AVERAGING INTO ACCOUNT.              
REMARK   4                                                                      
REMARK   4 2K14 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-FEB-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB100543.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 280                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : 300                                
REMARK 210  PRESSURE                       : AMBIENT ATM                        
REMARK 210  SAMPLE CONTENTS                : 0.9 MM [U-13C; U-15N] YUAF,        
REMARK 210                                   50 MM TRIS, 300 MM SODIUM          
REMARK 210                                   CHLORIDE, 4 MM SODIUM AZIDE,       
REMARK 210                                   95% H2O/5% D2O; 0.9 MM [U-13C;     
REMARK 210                                   U-15N] YUAF, 50 MM TRIS, 300       
REMARK 210                                   MM SODIUM CHLORIDE, 4 MM           
REMARK 210                                   SODIUM AZIDE, 100% D2O; 1 MM       
REMARK 210                                   [U-15N] YUAF, 50 MM TRIS, 300      
REMARK 210                                   MM SODIUM CHLORIDE, 4 MM           
REMARK 210                                   SODIUM AZIDE, 95% H2O/5% D2O       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC, 2D 1H-13C          
REMARK 210                                   HSQC, 3D CBCA(CO)NH, 3D HNCO,      
REMARK 210                                   3D HN(CA)CO, 3D HNCACB, 3D 1H-     
REMARK 210                                   15N TOCSY, 3D 1H-15N NOESY, 3D     
REMARK 210                                   HCCH-COSY, 3D (H)CCH-TOCSY, 3D     
REMARK 210                                   1H-13C NOESY, (HB)CB(CGCD)HD,      
REMARK 210                                   (HB)CB(CGCDCE)HE, 2D 1H-13C        
REMARK 210                                   HSQC AROMATIC, 3D 1H-13C NOESY     
REMARK 210                                   AROMATIC                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE DRX, AVANCE III             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CYANA 2.0, XWINNMR 3.6, CARA       
REMARK 210                                   1.8.4, TOPSPIN 1.3.B.20            
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 400                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500  9 ARG A  16   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500 16 ARG A  21   NE  -  CZ  -  NH1 ANGL. DEV. =   4.1 DEGREES          
REMARK 500 18 ARG A  21   NE  -  CZ  -  NH1 ANGL. DEV. =   4.0 DEGREES          
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 ASP A  34       23.45   -145.80                                   
REMARK 500  1 ASN A  73       99.18    -50.21                                   
REMARK 500  1 GLU A  82       58.60     35.17                                   
REMARK 500  2 ASP A  34       24.41   -141.29                                   
REMARK 500  2 GLU A  82       56.88     35.71                                   
REMARK 500  3 ASP A  34       24.44   -141.03                                   
REMARK 500  3 ASN A  73       98.76    -50.33                                   
REMARK 500  3 GLU A  82       56.53     37.16                                   
REMARK 500  4 ASP A  34       31.57   -143.26                                   
REMARK 500  4 GLU A  82       55.98     38.79                                   
REMARK 500  5 ASP A  34       24.07   -143.05                                   
REMARK 500  5 GLU A  82       55.53     35.80                                   
REMARK 500  6 ASP A  34       24.35   -140.83                                   
REMARK 500  6 ASN A  73       55.96     34.60                                   
REMARK 500  6 GLU A  82       52.03     35.21                                   
REMARK 500  7 ASP A  34       30.99   -145.03                                   
REMARK 500  7 GLU A  42      -19.30    -49.76                                   
REMARK 500  7 GLU A  82       53.93     39.00                                   
REMARK 500  8 ASP A  34       31.46   -142.85                                   
REMARK 500  8 ASN A  73       95.78    -47.52                                   
REMARK 500  8 GLU A  82       54.27     38.95                                   
REMARK 500  9 ASP A  34       31.67   -142.42                                   
REMARK 500  9 GLU A  82       56.05     38.12                                   
REMARK 500 10 ASP A  34       30.86   -145.46                                   
REMARK 500 10 GLU A  42       -9.93    -58.30                                   
REMARK 500 10 GLU A  82       53.63     38.99                                   
REMARK 500 11 ASP A  34       24.06   -143.13                                   
REMARK 500 11 GLU A  82       56.50     35.36                                   
REMARK 500 12 ASP A  34       24.02   -143.23                                   
REMARK 500 12 ASN A  73       99.39    -50.30                                   
REMARK 500 12 GLU A  82       61.68     28.89                                   
REMARK 500 13 ASP A  34       31.38   -142.59                                   
REMARK 500 13 GLU A  82       56.20     38.29                                   
REMARK 500 14 ASP A  34       31.58   -142.62                                   
REMARK 500 14 GLU A  82       61.14     35.18                                   
REMARK 500 15 ASP A  34       30.83   -143.62                                   
REMARK 500 15 ASN A  73       99.11    -50.42                                   
REMARK 500 15 GLU A  82       56.30     36.28                                   
REMARK 500 16 ASP A  34       31.26   -142.18                                   
REMARK 500 16 GLU A  82       54.27     37.15                                   
REMARK 500 17 ASP A  34       31.19   -145.54                                   
REMARK 500 17 ASN A  73       99.28    -50.25                                   
REMARK 500 17 GLU A  82       56.42     36.05                                   
REMARK 500 18 ASP A  34       31.08   -145.47                                   
REMARK 500 18 GLU A  82       51.36     36.71                                   
REMARK 500 19 ASP A  34       30.84   -145.89                                   
REMARK 500 19 ASN A  73       99.17    -49.83                                   
REMARK 500 19 GLU A  82       54.24     37.21                                   
REMARK 500 20 ASP A  34       32.19   -142.55                                   
REMARK 500 20 GLU A  82       53.72     39.38                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 15475   RELATED DB: BMRB                                 
REMARK 900 ENTRY CONTAINING THE CHEMICAL SHIFT ASSIGNMENT OF THE C-             
REMARK 900 TERMINAL DOMAIN OF YUAF                                              
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THIS PBD ENTRY CONTAINS THE STRUCTURE OF RESIDUES 97 TO 174 OF       
REMARK 999 YUAF (RESIDUES 7 TO 84 OF THIS ENTRY). IN ADDITION, THE              
REMARK 999 STRUCTURE INCLUDES SIX FURTHER RESIDUES (1-6) THAT ORIGINATE         
REMARK 999 FROM THE MBP FUSION CONSTRUCT.                                       
DBREF  2K14 A    7    84  UNP    O32077   O32077_BACSU    97    174             
SEQADV 2K14 GLY A    1  UNP  O32077              SEE REMARK 999                 
SEQADV 2K14 SER A    2  UNP  O32077              SEE REMARK 999                 
SEQADV 2K14 HIS A    3  UNP  O32077              SEE REMARK 999                 
SEQADV 2K14 MET A    4  UNP  O32077              SEE REMARK 999                 
SEQADV 2K14 LEU A    5  UNP  O32077              SEE REMARK 999                 
SEQADV 2K14 GLU A    6  UNP  O32077              SEE REMARK 999                 
SEQRES   1 A   84  GLY SER HIS MET LEU GLU SER SER ALA GLU GLU SER LEU          
SEQRES   2 A   84  ALA TYR ARG GLU ASP ASP LEU ARG GLY ARG LEU GLY LYS          
SEQRES   3 A   84  VAL ILE THR ALA VAL PRO VAL ASP GLY PHE GLY GLU VAL          
SEQRES   4 A   84  VAL ILE GLU GLY ILE GLY GLY THR ILE SER LYS SER ALA          
SEQRES   5 A   84  VAL SER PHE ASP ASN GLN GLN ILE SER TYR GLY THR THR          
SEQRES   6 A   84  VAL LEU VAL VAL ASP ILE ASN ASN GLY VAL LEU SER VAL          
SEQRES   7 A   84  THR PRO HIS GLU PRO ILE                                      
HELIX    1   1 GLY A    1  LEU A   20  1                                  20    
SHEET    1   A 6 LEU A  24  THR A  29  0                                        
SHEET    2   A 6 PHE A  36  ILE A  41 -1  O  VAL A  40   N  LYS A  26           
SHEET    3   A 6 LYS A  50  SER A  54 -1  O  LYS A  50   N  VAL A  39           
SHEET    4   A 6 VAL A  75  THR A  79  1  O  VAL A  78   N  VAL A  53           
SHEET    5   A 6 THR A  65  ASN A  72 -1  N  ASP A  70   O  SER A  77           
SHEET    6   A 6 LEU A  24  THR A  29 -1  N  GLY A  25   O  VAL A  66           
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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