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Database: PDB
Entry: 3BDO
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Original site: 3BDO 
HEADER    BIOTIN                                  08-MAR-99   3BDO              
TITLE     SOLUTION STRUCTURE OF APO-BIOTINYL DOMAIN FROM ACETYL COENZYME A      
TITLE    2 CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE NMR   
TITLE    3 SPECTROSCOPY                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN (ACETYL-COA CARBOXYLASE);                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BIOTINYL DOMAIN, RESIDUES 77 - 156;                        
COMPND   5 SYNONYM: HOLO BIOTINYL DOMAIN;                                       
COMPND   6 EC: 6.4.1.2;                                                         
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 OTHER_DETAILS: BIOTINYL DOMAIN MADE BY EXPRESSING BIOTIN DOMAIN      
COMPND   9 SUBGENE IN A STRAIN IN WHICH BIOTIN PROTEIN LIGASE IS ALSO EXPRESSED,
COMPND  10 LEADING TO PARTIAL BIOTINYLATION IN VIVO                             
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 469008;                                              
SOURCE   4 STRAIN: BL21(DE3);                                                   
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PTM53                                     
KEYWDS    BIOTIN, BIOTINYL DOMAIN, ACETYL COA CARBOXYLASE, SWINGING ARM, NMR    
KEYWDS   2 SPECTROSCOPY, PROTEIN STRUCTURE                                      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST,A.CHAPMAN-SMITH,          
AUTHOR   2 J.C.WALLACE,T.MORRIS,J.E.CRONAN,R.N.PERHAM                           
REVDAT   4   13-JUL-11 3BDO    1       VERSN                                    
REVDAT   3   24-FEB-09 3BDO    1       VERSN                                    
REVDAT   2   01-APR-03 3BDO    1       JRNL                                     
REVDAT   1   26-APR-99 3BDO    0                                                
JRNL        AUTH   E.L.ROBERTS,N.SHU,M.J.HOWARD,R.W.BROADHURST,A.CHAPMAN-SMITH, 
JRNL        AUTH 2 J.C.WALLACE,T.MORRIS,J.E.CRONAN JR.,R.N.PERHAM               
JRNL        TITL   SOLUTION STRUCTURES OF APO AND HOLO BIOTINYL DOMAINS FROM    
JRNL        TITL 2 ACETYL COENZYME A CARBOXYLASE OF ESCHERICHIA COLI DETERMINED 
JRNL        TITL 3 BY TRIPLE-RESONANCE NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY. 
JRNL        REF    BIOCHEMISTRY                  V.  38  5045 1999              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   10213607                                                     
JRNL        DOI    10.1021/BI982466O                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE    
REMARK   3  JRNL CITATION ABOVE.                                                
REMARK   4                                                                      
REMARK   4 3BDO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-MAR-99.                  
REMARK 100 THE RCSB ID CODE IS RCSB000604.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 6.8                                
REMARK 210  IONIC STRENGTH                 : 20MM SODIUM PHOSPHATE              
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 90% WATER/10% D2O                  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : DQF-COSY; NOESY; 15N-1H-HSQC;      
REMARK 210                                   HNHA; HNHB; 15N-NOESY-HMQC; 15N-   
REMARK 210                                   TOCSY-HMQC; HNCACB; 13C-NOESY-     
REMARK 210                                   HSQC; HCCH-TOCSY                   
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AM500; AMX600                      
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : AZARA, ANSIG, XPLOR                
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 40                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LOWEST ENERGY                      
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN                            
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 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
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    THR A   134     H    GLU A   156              1.45            
REMARK 500   H    LEU A   115     O    ILE A   127              1.50            
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 ALA A  76       74.48   -114.09                                   
REMARK 500  1 HIS A  81       77.66   -175.90                                   
REMARK 500  1 ARG A  84      119.01    -34.07                                   
REMARK 500  1 SER A  85      104.46    -34.86                                   
REMARK 500  1 ARG A  93       25.14   -144.65                                   
REMARK 500  1 PRO A  97      106.61    -52.51                                   
REMARK 500  1 ASP A  98       34.70     71.24                                   
REMARK 500  1 ALA A  99     -154.94    -86.93                                   
REMARK 500  1 ALA A 101      167.08     56.86                                   
REMARK 500  1 VAL A 111      123.41    -26.16                                   
REMARK 500  1 LEU A 115      -86.25    -96.50                                   
REMARK 500  1 VAL A 118       60.25   -108.31                                   
REMARK 500  1 GLU A 119       88.56    -43.05                                   
REMARK 500  1 MET A 121      -29.59     90.18                                   
REMARK 500  1 LYS A 122      -15.95    150.04                                   
REMARK 500  1 GLN A 126      145.10    -38.85                                   
REMARK 500  1 LYS A 131       36.86   -163.22                                   
REMARK 500  1 SER A 132     -174.90     55.92                                   
REMARK 500  1 ALA A 137      159.96    168.51                                   
REMARK 500  1 GLU A 141     -149.54    -58.75                                   
REMARK 500  1 SER A 142      -63.61   -103.43                                   
REMARK 500  1 PHE A 148      139.40    -34.96                                   
REMARK 500  1 GLU A 150       74.63   -105.38                                   
REMARK 500  1 PRO A 151      131.99    -35.84                                   
REMARK 500  1 LEU A 152      -58.91   -123.61                                   
REMARK 500  2 ALA A  76      149.83     57.63                                   
REMARK 500  2 SER A  79     -152.07    173.90                                   
REMARK 500  2 HIS A  81       82.29    174.38                                   
REMARK 500  2 VAL A  83       44.24   -109.85                                   
REMARK 500  2 ARG A  84      131.48    -33.51                                   
REMARK 500  2 SER A  85       97.51    -35.83                                   
REMARK 500  2 ARG A  93       24.80   -142.22                                   
REMARK 500  2 ASP A  98       43.58     80.24                                   
REMARK 500  2 ALA A  99     -160.39   -109.04                                   
REMARK 500  2 ALA A 101      176.83     64.34                                   
REMARK 500  2 ILE A 103      145.78   -172.68                                   
REMARK 500  2 VAL A 111      112.37    -33.87                                   
REMARK 500  2 THR A 114       93.29    -34.13                                   
REMARK 500  2 LEU A 115      -76.15    -50.05                                   
REMARK 500  2 CYS A 116     -155.66   -146.90                                   
REMARK 500  2 GLU A 119       85.80    -51.16                                   
REMARK 500  2 LYS A 122       36.41     86.17                                   
REMARK 500  2 MET A 124       93.39    -67.13                                   
REMARK 500  2 GLN A 126      108.67    -55.39                                   
REMARK 500  2 LYS A 131      105.32    176.35                                   
REMARK 500  2 SER A 132      114.59    -37.06                                   
REMARK 500  2 VAL A 135      144.81    -39.29                                   
REMARK 500  2 ALA A 137      165.29    160.81                                   
REMARK 500  2 GLU A 141       94.11    -66.73                                   
REMARK 500  2 SER A 142      137.44    -34.95                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     512 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  3BDO A   75   156  UNP    P0ABD8   BCCP_ECOLI      75    156             
SEQRES   1 A   82  ALA ALA GLU ILE SER GLY HIS ILE VAL ARG SER PRO MET          
SEQRES   2 A   82  VAL GLY THR PHE TYR ARG THR PRO SER PRO ASP ALA LYS          
SEQRES   3 A   82  ALA PHE ILE GLU VAL GLY GLN LYS VAL ASN VAL GLY ASP          
SEQRES   4 A   82  THR LEU CYS ILE VAL GLU ALA MET LYS MET MET ASN GLN          
SEQRES   5 A   82  ILE GLU ALA ASP LYS SER GLY THR VAL LYS ALA ILE LEU          
SEQRES   6 A   82  VAL GLU SER GLY GLN PRO VAL GLU PHE ASP GLU PRO LEU          
SEQRES   7 A   82  VAL VAL ILE GLU                                              
SHEET    1   A 2 THR A  90  TYR A  92  0                                        
SHEET    2   A 2 ILE A 117  GLU A 119 -1  N  GLU A 119   O  THR A  90           
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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