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Database: PDB
Entry: 1DCZ
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Original site: 1DCZ 
HEADER    TRANSFERASE                             05-NOV-99   1DCZ              
TITLE     BIOTIN CARBOXYL CARRIER DOMAIN OF TRANSCARBOXYLASE (TC 1.3S)          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TRANSCARBOXYLASE 1.3S SUBUNIT;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 2.1.3.1;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PROPIONIBACTERIUM FREUDENREICHII                
SOURCE   3 SUBSP. SHERMANII;                                                    
SOURCE   4 ORGANISM_TAXID: 1752;                                                
SOURCE   5 STRAIN: SUBSP. SHERMANII;                                            
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: HB101;                                     
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET20B                                     
KEYWDS    ANTIPARALLEL BETA SHEET, HAMMERHEAD, BIOCYTIN, TRANSFERASE            
EXPDTA    SOLUTION NMR                                                          
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN                         
REVDAT   2   24-FEB-09 1DCZ    1       VERSN                                    
REVDAT   1   10-MAY-00 1DCZ    0                                                
JRNL        AUTH   D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN                
JRNL        TITL   HIGH RESOLUTION SOLUTION STRUCTURE OF THE 1.3S               
JRNL        TITL 2 SUBUNIT OF TRANSCARBOXYLASE FROM PROPIONIBACTERIUM           
JRNL        TITL 3 SHERMANII.                                                   
JRNL        REF    BIOCHEMISTRY                  V.  39  2509 2000              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   10704200                                                     
JRNL        DOI    10.1021/BI9925367                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   D.V.REDDY,S.ROTHEMUND,B.C.SHENOY,P.R.CAREY,                  
REMARK   1  AUTH 2 F.D.SONNICHSEN                                               
REMARK   1  TITL   STRUCTURAL CHARACTERIZATION OF THE ENTIRE 1.3S               
REMARK   1  TITL 2 SUBUNIT OF TRANSCARBOXYLASE FROM PROPIONIBACTERIUM           
REMARK   1  TITL 3 SHERMANII                                                    
REMARK   1  REF    PROTEIN SCI.                  V.   7  2156 1998              
REMARK   1  REFN                   ISSN 0961-8368                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN                
REMARK   1  TITL   ABSENCE OF OBSERVABLE BIOTIN-PROTEIN INTERACTIONS            
REMARK   1  TITL 2 IN THE 1.3S SUBUNIT OF TRANSCARBOXYLASE: AN NMR              
REMARK   1  TITL 3 STUDY                                                        
REMARK   1  REF    BIOCHEMISTRY                  V.  36 14676 1997              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1  DOI    10.1021/BI971674Y                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.81                                          
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: DG_SUB_EMBED, DGSA, REFINE WITH           
REMARK   3  DIRECT J-REFINEMENT                                                 
REMARK   4                                                                      
REMARK   4 1DCZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-NOV-99.                  
REMARK 100 THE RCSB ID CODE IS RCSB009980.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 20                                 
REMARK 210  PH                             : 6.7                                
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 2 MM PROTEIN, N15/C13 LABELED      
REMARK 210                                   TC 1.3S 1-123, BIOTIN              
REMARK 210                                   (UNLABELED) COVALENTLY             
REMARK 210                                   ATTACHED TO LYS 89; 2 MM           
REMARK 210                                   PROTEIN,N15/C13 LABELED, TC        
REMARK 210                                   1.3S 1-123, BIOTIN (UNLABELED)     
REMARK 210                                   COVALENTLY ATTACHED TO LYS 89;     
REMARK 210                                   2MM PROTEIN, N15 LABELED, TC       
REMARK 210                                   1.3S 1-123, BIOTIN (UNLABELED)     
REMARK 210                                   COVALENTLY ATTACHED TO LYS 89      
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY, HNHA, 4D_     
REMARK 210                                   13C-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 500 MHZ                   
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRPIPE SGI6X.M4, PIPP 3.7.3,      
REMARK 210                                   X-PLOR 3.81                        
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY/SIMULATED        
REMARK 210                                   ANNEALING HYBRID METHOD            
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH ACCEPTABLE         
REMARK 210                                   COVALENT GEOMETRY                  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: BIOTIN ATTACHED TO LYS 89 WAS OMITTED FROM COORDINATES.      
REMARK 210  RESIDUES 1-46 APPEARED UNSTRUCTURED, OMITTED FROM CALCULATIONS      
REMARK 210  AND COORDINATES.                                                    
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    GLU A  72      101.93    -59.32                                   
REMARK 500    ALA A  78       98.35    -60.18                                   
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    ARG A 110         0.26    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1DD2   RELATED DB: PDB                                   
REMARK 900 ENSEMBLE OF 32 STRUCTURES                                            
DBREF  1DCZ A   47   123  UNP    P02904   BCCP_PROFR      47    123             
SEQRES   1 A   77  ALA GLY ALA GLY LYS ALA GLY GLU GLY GLU ILE PRO ALA          
SEQRES   2 A   77  PRO LEU ALA GLY THR VAL SER LYS ILE LEU VAL LYS GLU          
SEQRES   3 A   77  GLY ASP THR VAL LYS ALA GLY GLN THR VAL LEU VAL LEU          
SEQRES   4 A   77  GLU ALA MET LYS MET GLU THR GLU ILE ASN ALA PRO THR          
SEQRES   5 A   77  ASP GLY LYS VAL GLU LYS VAL LEU VAL LYS GLU ARG ASP          
SEQRES   6 A   77  ALA VAL GLN GLY GLY GLN GLY LEU ILE LYS ILE GLY              
SHEET    1   A 4 GLU A  56  PRO A  58  0                                        
SHEET    2   A 4 GLY A 118  ILE A 122 -1  N  LEU A 119   O  ILE A  57           
SHEET    3   A 4 GLY A 100  VAL A 105 -1  N  GLU A 103   O  LYS A 121           
SHEET    4   A 4 THR A  75  VAL A  76 -1  N  VAL A  76   O  GLY A 100           
SHEET    1   B 3 THR A  64  ILE A  68  0                                        
SHEET    2   B 3 THR A  81  ALA A  87 -1  N  VAL A  84   O  LYS A  67           
SHEET    3   B 3 MET A  90  ASN A  95 -1  O  MET A  90   N  ALA A  87           
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                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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