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Database: PDB
Entry: 2HAC
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HEADER    MEMBRANE PROTEIN                        12-JUN-06   2HAC              
TITLE     STRUCTURE OF ZETA-ZETA TRANSMEMBRANE DIMER                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: T-CELL SURFACE GLYCOPROTEIN CD3 ZETA CHAIN;                
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: TRANSMEMBRANE REGION (28-60);                              
COMPND   5 SYNONYM: T-CELL RECEPTOR T3 ZETA CHAIN;                              
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CD3Z, T3Z, TCRZ;                                               
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    TRANSMEMBRANE, ALPHA HELIX, MEMBRANE PROTEIN                          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    15                                                                    
AUTHOR    J.J.CHOU,K.W.WUCHERPFENNIG,J.R.SCHNELL,M.E.CALL                       
REVDAT   2   24-FEB-09 2HAC    1       VERSN                                    
REVDAT   1   31-OCT-06 2HAC    0                                                
JRNL        AUTH   M.E.CALL,J.R.SCHNELL,C.XU,R.A.LUTZ,J.J.CHOU,                 
JRNL        AUTH 2 K.W.WUCHERPFENNIG                                            
JRNL        TITL   THE STRUCTURE OF THE ZETAZETA TRANSMEMBRANE DIMER            
JRNL        TITL 2 REVEALS FEATURES ESSENTIAL FOR ITS ASSEMBLY WITH             
JRNL        TITL 3 THE T CELL RECEPTOR.                                         
JRNL        REF    CELL(CAMBRIDGE,MASS.)         V. 127   355 2006              
JRNL        REFN                   ISSN 0092-8674                               
JRNL        PMID   17055436                                                     
JRNL        DOI    10.1016/J.CELL.2006.08.044                                   
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XPLOR-NIH 2.11                                       
REMARK   3   AUTHORS     : CHARLES SCHWIETERS                                   
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: 426 INTRAMOLECULAR NOE RESTRAINTS,        
REMARK   3  46 INTERMOLECULAR NOE RESTRAINTS, 42 DIHEDRAL ANGLE                 
REMARK   3  RESTRAINTS, 70 RESIDUAL DIPOLAR COUPLING RESTRAINTS.                
REMARK   4                                                                      
REMARK   4 2HAC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUN-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB038128.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 20 MM SODIUM PHOSPHATE BUFFER      
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.5-1.0 MM DISULFIDE               
REMARK 210                                   CROSSLINKED ZETA-ZETA DIMER U-     
REMARK 210                                   15N,U-13C,85%-2H. SODIUM           
REMARK 210                                   DODECYL SULFATE (40 MM) AND        
REMARK 210                                   DODECYL PHOSPHOCHOLINE (200        
REMARK 210                                   MM), 95% H2O, 5% D2O.; 0.5-1.0     
REMARK 210                                   MM DISULFIDE CROSSLINKED ZETA-     
REMARK 210                                   ZETA DIMER U-15N,U-13C. SODIUM     
REMARK 210                                   DODECYL SULFATE (40 MM) AND        
REMARK 210                                   DODECYL PHOSPHOCHOLINE (200        
REMARK 210                                   MM), 95% H2O, 5% D2O.; 0.5-1.0     
REMARK 210                                   MM DISULFIDE CROSSLINKED ZETA-     
REMARK 210                                   ZETA DIMER, MIXED-LABEL. ONE       
REMARK 210                                   MONOMER: U-15N,U-2H. OTHER         
REMARK 210                                   MONOMER: NATURAL ABUNDANCE         
REMARK 210                                   ISOTOPES. SODIUM DODECYL           
REMARK 210                                   SULFATE (40 MM) AND DODECYL        
REMARK 210                                   PHOSPHOCHOLINE (200 MM), 95%       
REMARK 210                                   H2O, 5% D2O.; 0.5-1.0 MM           
REMARK 210                                   DISULFIDE CROSSLINKED ZETA-        
REMARK 210                                   ZETA DIMER U-15N,U-13C. SODIUM     
REMARK 210                                   DODECYL SULFATE (40 MM) AND        
REMARK 210                                   DODECYL PHOSPHOCHOLINE (200        
REMARK 210                                   MM), 95% H2O, 5% D2O. 5%           
REMARK 210                                   POLYACRYLAMIDE GEL.                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : GRADIENT-ENHANCED HNCA, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY, 3D_13C-       
REMARK 210                                   SEPARATED_NOESY, STANDARD HSQC     
REMARK 210                                   AND TROSY-HSQC FOR D(NH)           
REMARK 210                                   COUPLINGS; 2D (CA)CONH             
REMARK 210                                   QUANTITATIVE JCH EXPERIMENT        
REMARK 210                                   FOR D(CAHA) COUPLINGS              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE 1.0, CARA 1.5              
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 30                                 
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 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  2 SER A  -2       90.62     50.99                                   
REMARK 500  2 SER B  26       97.27     54.34                                   
REMARK 500  2 ALA B  29     -169.47     47.19                                   
REMARK 500  3 ARG B  27      -99.64     51.85                                   
REMARK 500  4 SER A  -2       29.29     49.89                                   
REMARK 500  4 PHE A  25      -86.87    -84.82                                   
REMARK 500  4 ALA B  29      -98.80     51.36                                   
REMARK 500  5 SER A  -2       19.13     48.34                                   
REMARK 500  5 SER A  26      -21.73   -157.05                                   
REMARK 500  6 SER A  -2      177.95     53.11                                   
REMARK 500  7 SER A  26      -45.80   -156.27                                   
REMARK 500  7 SER A  28       29.18     47.64                                   
REMARK 500  8 LYS A  -1       10.47    -69.68                                   
REMARK 500  8 SER A  28     -157.04     48.84                                   
REMARK 500  8 ARG B  27     -137.87     53.69                                   
REMARK 500  8 SER B  28       85.34     49.68                                   
REMARK 500  9 SER A  28       27.99     49.70                                   
REMARK 500  9 ALA B  29       -1.62   -159.19                                   
REMARK 500 11 ARG B  27      -80.71     56.99                                   
REMARK 500 12 ARG A  27     -157.97     51.46                                   
REMARK 500 12 SER B  26      -10.86   -154.75                                   
REMARK 500 12 SER B  28       73.44     50.65                                   
REMARK 500 13 ALA A  29     -175.59     49.37                                   
REMARK 500 13 ARG B  27       94.08     46.35                                   
REMARK 500 14 ARG A  27     -116.52     45.75                                   
REMARK 500 14 SER A  28      176.83     51.96                                   
REMARK 500 14 ALA A  29        3.79     57.78                                   
REMARK 500 14 ALA B  29     -118.76     47.85                                   
REMARK 500 15 SER A  28     -175.50     56.78                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2HAC A   -3    30  UNP    P20963   CD3Z_HUMAN      28     60             
DBREF  2HAC B   -3    30  UNP    P20963   CD3Z_HUMAN      28     60             
SEQADV 2HAC SER A   -2  UNP  P20963    PRO    29 ENGINEERED                     
SEQADV 2HAC SER B   -2  UNP  P20963    PRO    29 ENGINEERED                     
SEQRES   1 A   33  ASP SER LYS LEU CYS TYR LEU LEU ASP GLY ILE LEU PHE          
SEQRES   2 A   33  ILE TYR GLY VAL ILE LEU THR ALA LEU PHE LEU ARG VAL          
SEQRES   3 A   33  LYS PHE SER ARG SER ALA ASP                                  
SEQRES   1 B   33  ASP SER LYS LEU CYS TYR LEU LEU ASP GLY ILE LEU PHE          
SEQRES   2 B   33  ILE TYR GLY VAL ILE LEU THR ALA LEU PHE LEU ARG VAL          
SEQRES   3 B   33  LYS PHE SER ARG SER ALA ASP                                  
HELIX    1   1 LYS A   -1  PHE A   25  1                                  26    
HELIX    2   2 LYS B   -1  PHE B   25  1                                  26    
SSBOND   1 CYS A    2    CYS B    2                          1555   1555  2.02  
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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