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Database: PDB
Entry: 2JTW
LinkDB: 2JTW
Original site: 2JTW 
HEADER    MEMBRANE PROTEIN                        08-AUG-07   2JTW              
TITLE     SOLUTION STRUCTURE OF TM7 BOUND TO DPC MICELLES                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRANSMEMBRANE HELIX 7 OF YEAST VATPASE;                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES                                                       
KEYWDS    PEPTIDE, MICELLE-BOUND, TRANSMEMBRANE, MEMBRANE PROTEIN               
EXPDTA    SOLUTION NMR                                                          
NUMMDL    16                                                                    
AUTHOR    K.ZANGGER,M.RESPONDEK,T.MADL                                          
REVDAT   4   07-APR-09 2JTW    1       JRNL                                     
REVDAT   3   17-MAR-09 2JTW    1       JRNL                                     
REVDAT   2   24-FEB-09 2JTW    1       VERSN                                    
REVDAT   1   26-AUG-08 2JTW    0                                                
JRNL        AUTH   K.ZANGGER,M.RESPONDEK,C.GOBL,W.HOHLWEG,K.RASMUSSEN,          
JRNL        AUTH 2 G.GRAMPP,T.MADL                                              
JRNL        TITL   POSITIONING OF MICELLE-BOUND PEPTIDES BY                     
JRNL        TITL 2 PARAMAGNETIC RELAXATION ENHANCEMENTS.                        
JRNL        REF    J.PHYS.CHEM.B                 V. 113  4400 2009              
JRNL        REFN                   ISSN 1089-5647                               
JRNL        PMID   19256533                                                     
JRNL        DOI    10.1021/JP808501X                                            
REMARK   1                                                                      
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 2JTW COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-AUG-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB100284.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 305                                
REMARK 210  PH                             : 5.0                                
REMARK 210  IONIC STRENGTH                 : 50                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.2 MM PEPTIDE, 100 MM [U-99%      
REMARK 210                                   2H] DPC, 90% H2O/10% D2O           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY, 2D 1H-1H           
REMARK 210                                   NOESY, 2D 1H-13C HSQC              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE, NMRVIEW                   
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 16                                 
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 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    SER A    15     CG   HIS A    18              2.16            
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   2     -111.97     60.81                                   
REMARK 500  1 SER A   3       26.14     49.74                                   
REMARK 500  1 THR A   5      -49.82    -29.51                                   
REMARK 500  1 LEU A  16      -37.48    -37.96                                   
REMARK 500  1 SER A  22       30.75   -158.18                                   
REMARK 500  1 SER A  23       18.39   -164.29                                   
REMARK 500  2 SER A   3       33.26    -85.97                                   
REMARK 500  2 HIS A   4      -32.76    -39.48                                   
REMARK 500  2 LEU A  16      -35.75    -39.22                                   
REMARK 500  2 SER A  23       28.51    177.92                                   
REMARK 500  2 LYS A  24     -172.51    -63.63                                   
REMARK 500  3 LYS A   2     -157.22   -107.96                                   
REMARK 500  3 LEU A  16      -36.74    -37.39                                   
REMARK 500  3 SER A  23       43.82    178.30                                   
REMARK 500  3 LYS A  24      176.33    -56.63                                   
REMARK 500  4 LYS A   2      -92.78    -87.36                                   
REMARK 500  4 SER A   3       25.64     49.37                                   
REMARK 500  4 HIS A  18      -73.87    -47.20                                   
REMARK 500  4 SER A  22       -0.18   -143.40                                   
REMARK 500  4 SER A  23       49.62    178.99                                   
REMARK 500  5 HIS A   4      -32.21    -38.94                                   
REMARK 500  5 HIS A  18      -74.72    -48.54                                   
REMARK 500  5 SER A  23       67.94    174.99                                   
REMARK 500  6 LYS A   2     -151.85   -117.13                                   
REMARK 500  6 THR A   5      -48.84    -29.97                                   
REMARK 500  6 LEU A  16      -34.34    -39.77                                   
REMARK 500  6 SER A  23       49.38    171.34                                   
REMARK 500  6 LYS A  24      178.95    -57.43                                   
REMARK 500  7 SER A   3       32.85    -81.11                                   
REMARK 500  7 HIS A   4      -33.47    -39.44                                   
REMARK 500  7 LEU A  16      -34.69    -39.34                                   
REMARK 500  7 SER A  23      -26.75   -168.78                                   
REMARK 500  7 LYS A  24       33.14     39.15                                   
REMARK 500  8 LYS A   2      -81.48   -138.99                                   
REMARK 500  8 THR A   5      -52.23    -29.12                                   
REMARK 500  8 LEU A  16      -36.12    -38.44                                   
REMARK 500  8 SER A  23       32.41   -179.15                                   
REMARK 500  9 LYS A   2     -164.82   -125.12                                   
REMARK 500  9 SER A   3       18.56     59.85                                   
REMARK 500  9 LEU A  16      -37.97    -37.21                                   
REMARK 500  9 SER A  22       24.77   -149.50                                   
REMARK 500  9 SER A  23       12.12   -153.77                                   
REMARK 500  9 LYS A  24      165.60    -44.63                                   
REMARK 500 10 LYS A   2     -134.94     62.18                                   
REMARK 500 10 SER A   3       19.33     59.69                                   
REMARK 500 10 LEU A  16      -36.58    -39.00                                   
REMARK 500 10 SER A  23       33.88   -177.58                                   
REMARK 500 11 LYS A   2      -99.65    -87.08                                   
REMARK 500 11 LEU A  16      -36.10    -39.14                                   
REMARK 500 11 SER A  23       29.66   -171.49                                   
REMARK 500 12 LYS A   2     -155.99   -114.57                                   
REMARK 500 12 LEU A  16      -36.30    -38.71                                   
REMARK 500 12 SER A  23      -32.27   -155.86                                   
REMARK 500 12 LYS A  24       39.91     30.48                                   
REMARK 500 13 LYS A   2     -101.09   -131.94                                   
REMARK 500 13 SER A   3       20.00     54.78                                   
REMARK 500 13 LEU A  16      -36.79    -37.82                                   
REMARK 500 13 SER A  23      -32.70   -143.73                                   
REMARK 500 13 LYS A  24       77.64     36.00                                   
REMARK 500 14 LYS A   2     -113.73   -104.84                                   
REMARK 500 14 SER A   3       19.26     55.72                                   
REMARK 500 14 LEU A  16      -34.36    -39.54                                   
REMARK 500 14 SER A  23       53.39    174.62                                   
REMARK 500 15 LYS A   2      -91.01    -88.75                                   
REMARK 500 15 SER A   3       27.88     48.01                                   
REMARK 500 15 LEU A  16      -36.66    -38.74                                   
REMARK 500 15 SER A  23      -31.53   -161.60                                   
REMARK 500 15 LYS A  24       62.62     30.20                                   
REMARK 500 16 LYS A   2      -99.72   -105.88                                   
REMARK 500 16 SER A   3       25.99     49.09                                   
REMARK 500 16 THR A   5      -49.58    -29.71                                   
REMARK 500 16 HIS A  18      -72.94    -48.36                                   
REMARK 500 16 SER A  23      -31.49   -172.69                                   
REMARK 500 16 LYS A  24     -165.46     33.61                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2JTW A    1    25  PDB    2JTW     2JTW             1     25             
SEQRES   1 A   25  LYS LYS SER HIS THR ALA SER TYR LEU ARG LEU TRP ALA          
SEQRES   2 A   25  LEU SER LEU ALA HIS ALA GLN LEU SER SER LYS LYS              
HELIX    1   1 SER A    3  SER A   23  1                                  21    
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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