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Database: PDB
Entry: 1DD2
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Original site: 1DD2 
HEADER    TRANSFERASE                             06-NOV-99   1DD2              
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                                                          
NUMMDL    32                                                                    
MDLTYP    MINIMIZED AVERAGE                                                     
AUTHOR    D.V.REDDY,B.C.SHENOY,P.R.CAREY,F.D.SONNICHSEN                         
REVDAT   3   24-FEB-09 1DD2    1       VERSN                                    
REVDAT   2   01-APR-03 1DD2    1       JRNL                                     
REVDAT   1   24-MAR-00 1DD2    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     : BRUENGER                                             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: DG_SUB_EMBED, DGSA, REFINE WITH           
REMARK   3  DIRECT J-REFINEMENT                                                 
REMARK   4                                                                      
REMARK   4 1DD2 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 RCSB009983.                                      
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    : 32                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH ACCEPTABLE         
REMARK 210                                   COVALENT GEOMETRY                  
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1DCZ                
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  1 GLU A  54       52.27    -90.32                                   
REMARK 500  1 GLU A  72       98.60    -61.22                                   
REMARK 500  1 ALA A  78       92.90    -59.11                                   
REMARK 500  1 LEU A 106       30.37    -90.29                                   
REMARK 500  2 LYS A  51       40.73    -99.24                                   
REMARK 500  2 GLU A  54       33.39   -165.53                                   
REMARK 500  3 ALA A  49       37.31   -149.75                                   
REMARK 500  3 GLU A  72      102.29    -57.05                                   
REMARK 500  3 ALA A  78       90.48    -62.34                                   
REMARK 500  4 ALA A  49      -70.10   -117.45                                   
REMARK 500  4 LYS A  51       40.37   -163.71                                   
REMARK 500  4 GLU A  72       95.53    -58.21                                   
REMARK 500  4 ALA A  78       88.62    -62.39                                   
REMARK 500  5 GLU A  54       52.01    -92.23                                   
REMARK 500  5 ALA A  62       81.91    -67.77                                   
REMARK 500  5 GLU A  72      104.95    -56.96                                   
REMARK 500  5 ALA A  78       92.02    -60.52                                   
REMARK 500  6 ALA A  49      -59.03   -121.20                                   
REMARK 500  6 GLU A  54      -82.37    -61.92                                   
REMARK 500  6 GLU A  72      101.74    -58.42                                   
REMARK 500  6 ALA A  78       97.97    -60.94                                   
REMARK 500  7 GLU A  72       97.00    -62.36                                   
REMARK 500  7 ALA A  78       96.51    -58.84                                   
REMARK 500  8 LYS A  51       40.05   -143.61                                   
REMARK 500  8 LEU A 106       30.24    -90.27                                   
REMARK 500  9 ALA A  49      110.17     60.91                                   
REMARK 500  9 GLU A  72      101.52    -59.33                                   
REMARK 500 10 GLU A  54       33.82   -167.52                                   
REMARK 500 10 SER A  66      -61.63    -97.82                                   
REMARK 500 10 GLU A  72       95.05    -60.34                                   
REMARK 500 10 ALA A  78      102.04    -58.50                                   
REMARK 500 11 ALA A  49      161.99     60.62                                   
REMARK 500 11 GLU A  54     -149.85    -63.72                                   
REMARK 500 11 GLU A  72       90.29    -60.78                                   
REMARK 500 11 ALA A  78      100.25    -56.11                                   
REMARK 500 12 ALA A  49       89.25   -162.21                                   
REMARK 500 12 SER A  66      -62.00    -98.67                                   
REMARK 500 12 GLU A  72      108.64    -54.61                                   
REMARK 500 13 ALA A  49      116.86   -176.75                                   
REMARK 500 13 LYS A  51       40.74   -160.88                                   
REMARK 500 13 GLU A  72       96.60    -60.94                                   
REMARK 500 13 ALA A  78       93.46    -59.84                                   
REMARK 500 14 GLU A  54      101.60     59.20                                   
REMARK 500 14 GLU A  72      102.59    -59.64                                   
REMARK 500 14 ALA A  78       93.14    -59.16                                   
REMARK 500 15 ALA A  49       95.68     60.69                                   
REMARK 500 15 VAL A  65      117.75     63.15                                   
REMARK 500 15 GLU A  72       99.66    -60.07                                   
REMARK 500 16 LYS A  51       41.96   -141.93                                   
REMARK 500 16 GLU A  72       99.08    -61.87                                   
REMARK 500 16 ALA A  78       95.89    -59.70                                   
REMARK 500 17 ALA A  49       32.69   -145.05                                   
REMARK 500 17 LYS A  51      128.85   -174.81                                   
REMARK 500 17 LEU A 106       33.76    -90.48                                   
REMARK 500 18 ALA A  49      -69.64   -123.36                                   
REMARK 500 18 LYS A  51      130.60   -175.03                                   
REMARK 500 18 GLU A  54       36.22   -172.51                                   
REMARK 500 18 SER A  66      -60.14    -95.66                                   
REMARK 500 18 GLU A  72       92.50    -60.52                                   
REMARK 500 18 ALA A  78       95.70    -57.76                                   
REMARK 500 19 ALA A  49       97.87     60.59                                   
REMARK 500 19 GLU A  54       35.01   -169.74                                   
REMARK 500 19 ALA A  78       98.23    -58.62                                   
REMARK 500 20 LYS A  51      161.27     60.65                                   
REMARK 500 20 GLU A  72      102.03    -59.31                                   
REMARK 500 20 ALA A  78       96.69    -60.08                                   
REMARK 500 20 LEU A 106       31.10    -90.50                                   
REMARK 500 21 LYS A  51       60.55   -169.43                                   
REMARK 500 21 GLU A  54     -145.71     60.20                                   
REMARK 500 21 GLU A  72      103.19    -59.26                                   
REMARK 500 21 ALA A  78       96.48    -61.81                                   
REMARK 500 22 GLU A  72       91.70    -58.18                                   
REMARK 500 22 ALA A  78       91.21    -61.01                                   
REMARK 500 23 ALA A  49      160.97     60.48                                   
REMARK 500 23 LYS A  51       41.29   -142.18                                   
REMARK 500 23 GLU A  72      102.58    -58.36                                   
REMARK 500 24 ALA A  49      -70.85    -89.43                                   
REMARK 500 24 LYS A  51       40.07   -156.93                                   
REMARK 500 24 GLU A  54      -79.98    -77.90                                   
REMARK 500 24 ALA A  78       97.95    -56.27                                   
REMARK 500 25 GLU A  72      106.01    -58.50                                   
REMARK 500 25 LEU A 106       31.02    -90.13                                   
REMARK 500 26 LYS A  51       40.50   -153.68                                   
REMARK 500 26 SER A  66      -61.55    -97.72                                   
REMARK 500 26 GLU A  72      107.88    -57.16                                   
REMARK 500 27 ALA A  49      119.45   -174.79                                   
REMARK 500 27 ALA A  52     -179.96    -61.79                                   
REMARK 500 27 GLU A  54     -148.86    -66.32                                   
REMARK 500 27 ALA A  78       90.99    -59.29                                   
REMARK 500 28 ALA A  49      104.07     60.64                                   
REMARK 500 28 GLU A  54       32.20   -164.02                                   
REMARK 500 28 GLU A  72      101.12    -59.16                                   
REMARK 500 28 ALA A  78       97.61    -60.36                                   
REMARK 500 29 ALA A  49       89.27   -159.79                                   
REMARK 500 29 LYS A  51      177.44     60.63                                   
REMARK 500 29 GLU A  54       51.91    -91.12                                   
REMARK 500 29 ALA A  78       93.66    -59.24                                   
REMARK 500 30 ALA A  49      -49.13   -143.23                                   
REMARK 500 30 LYS A  51       41.14   -109.32                                   
REMARK 500 30 GLU A  72      108.91    -58.10                                   
REMARK 500 30 ALA A  78       97.97    -61.43                                   
REMARK 500 30 ARG A 110       41.24     37.18                                   
REMARK 500 31 ALA A  49     -177.38    -62.82                                   
REMARK 500 31 SER A  66      -61.27    -97.30                                   
REMARK 500 31 GLU A  72      102.45    -59.34                                   
REMARK 500 31 ALA A  78       90.10    -59.81                                   
REMARK 500 32 LYS A  51      109.19     60.65                                   
REMARK 500 32 SER A  66      -60.31    -98.58                                   
REMARK 500 32 GLU A  72       95.33    -59.11                                   
REMARK 500 32 ALA A  78       95.56    -57.98                                   
REMARK 500 32 LEU A 106       30.34    -90.12                                   
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  1 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500  2 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500  3 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500  4 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500  5 ARG A 110         0.25    SIDE_CHAIN                              
REMARK 500  6 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500  7 ARG A 110         0.22    SIDE_CHAIN                              
REMARK 500  8 ARG A 110         0.23    SIDE_CHAIN                              
REMARK 500  9 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500 10 ARG A 110         0.24    SIDE_CHAIN                              
REMARK 500 11 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500 12 ARG A 110         0.22    SIDE_CHAIN                              
REMARK 500 13 ARG A 110         0.22    SIDE_CHAIN                              
REMARK 500 14 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500 15 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500 16 ARG A 110         0.25    SIDE_CHAIN                              
REMARK 500 17 ARG A 110         0.23    SIDE_CHAIN                              
REMARK 500 18 ARG A 110         0.24    SIDE_CHAIN                              
REMARK 500 19 ARG A 110         0.27    SIDE_CHAIN                              
REMARK 500 20 ARG A 110         0.28    SIDE_CHAIN                              
REMARK 500 21 ARG A 110         0.26    SIDE_CHAIN                              
REMARK 500 22 ARG A 110         0.23    SIDE_CHAIN                              
REMARK 500 23 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500 24 ARG A 110         0.31    SIDE_CHAIN                              
REMARK 500 25 ARG A 110         0.21    SIDE_CHAIN                              
REMARK 500 26 ARG A 110         0.21    SIDE_CHAIN                              
REMARK 500 27 ARG A 110         0.22    SIDE_CHAIN                              
REMARK 500 28 ARG A 110         0.28    SIDE_CHAIN                              
REMARK 500 29 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500 30 ARG A 110         0.23    SIDE_CHAIN                              
REMARK 500 31 ARG A 110         0.30    SIDE_CHAIN                              
REMARK 500 32 ARG A 110         0.25    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1DCZ   RELATED DB: PDB                                   
REMARK 900 MINIMIZED AVERAGE STRUCTURE                                          
DBREF  1DD2 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  GLU A  86 -1  N  VAL A  84   O  LYS A  67           
SHEET    3   B 3 GLU A  91  ASN A  95 -1  N  THR A  92   O  LEU A  85           
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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