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Database: PDB
Entry: 2KCC
LinkDB: 2KCC
Original site: 2KCC 
HEADER    LIGASE                                  19-DEC-08   2KCC              
TITLE     SOLUTION STRUCTURE OF BIOTINOYL DOMAIN FROM HUMAN ACETYL-             
TITLE    2 COA CARBOXYLASE 2                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYL-COA CARBOXYLASE 2;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BIOTINOYL DOMAIN, RESIDUES 891-964;                        
COMPND   5 SYNONYM: ACC-BETA, BIOTIN CARBOXYLASE;                               
COMPND   6 EC: 6.4.1.2, 6.3.4.14;                                               
COMPND   7 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: ACACB, ACC2, ACCB;                                             
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET-21B (+)                                
KEYWDS    ACETYL-COA CARBOXYLASE, BIOTINOYL DOMAIN, BCCP, BIRA,                 
KEYWDS   2 BIOTINYLATION, ALTERNATIVE SPLICING, ATP-BINDING, BIOTIN,            
KEYWDS   3 FATTY ACID BIOSYNTHESIS, LIGASE, LIPID SYNTHESIS, MANGANESE,         
KEYWDS   4 MEMBRANE, METAL-BINDING, MULTIFUNCTIONAL ENZYME, NUCLEOTIDE-         
KEYWDS   5 BINDING, PHOSPHOPROTEIN, POLYMORPHISM                                
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    C.LEE,H.CHEONG,K.RYU,J.LEE,W.LEE,Y.JEON,C.CHEONG                      
REVDAT   1   17-FEB-09 2KCC    0                                                
JRNL        AUTH   C.K.LEE,H.K.CHEONG,K.S.RYU,J.I.LEE,W.LEE,Y.H.JEON,           
JRNL        AUTH 2 C.CHEONG                                                     
JRNL        TITL   BIOTINOYL DOMAIN OF HUMAN ACETYL-COA CARBOXYLASE:            
JRNL        TITL 2 STRUCTURAL INSIGHTS INTO THE CARBOXYL TRANSFER               
JRNL        TITL 3 MECHANISM.                                                   
JRNL        REF    PROTEINS                      V.  72   613 2008              
JRNL        REFN                   ISSN 0887-3585                               
JRNL        PMID   18247344                                                     
JRNL        DOI    10.1002/PROT.21952                                           
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3                 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ,        
REMARK   3                 RICE,SIMONSON,WARREN                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KCC COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-JAN-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB100944.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 7.3                                
REMARK 210  IONIC STRENGTH                 : 0.05                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 50 MM HEPES-1, 1 MM DTT-2,         
REMARK 210                                   150 MM SODIUM CHLORIDE-3, 90%      
REMARK 210                                   H2O/10% D2O                        
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 800 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470  11 ARG A  52    C    O                                              
REMARK 470  11 VAL A  53    N    CA   CB   CG1  CG2                             
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 THR A   6       39.10    -90.75                                   
REMARK 500  1 GLN A  18     -160.39   -166.95                                   
REMARK 500  1 GLU A  22     -178.51    -68.30                                   
REMARK 500  1 ALA A  34     -170.10   -172.56                                   
REMARK 500  1 LYS A  40      -76.18    -77.08                                   
REMARK 500  1 ALA A  65       97.74    -61.55                                   
REMARK 500  1 ALA A  70     -163.70   -165.99                                   
REMARK 500  1 HIS A  80       76.27   -102.54                                   
REMARK 500  1 HIS A  83      115.77   -161.37                                   
REMARK 500  2 ASN A   3      131.72   -170.29                                   
REMARK 500  2 THR A   6       37.54    -90.84                                   
REMARK 500  2 LEU A  16       97.14    -67.97                                   
REMARK 500  2 GLN A  18     -161.05   -166.58                                   
REMARK 500  2 GLU A  22     -178.57    -68.29                                   
REMARK 500  2 ALA A  34     -172.77   -172.45                                   
REMARK 500  2 LYS A  40      -72.45    -77.59                                   
REMARK 500  2 ALA A  70     -163.82   -165.85                                   
REMARK 500  3 THR A   6       42.68    -89.89                                   
REMARK 500  3 LEU A  16       99.24    -68.07                                   
REMARK 500  3 GLN A  18     -159.75   -166.92                                   
REMARK 500  3 GLU A  22     -174.56    -68.12                                   
REMARK 500  3 ALA A  34     -170.81   -172.39                                   
REMARK 500  3 LYS A  40      -73.46    -77.51                                   
REMARK 500  3 ALA A  65       96.10    -61.33                                   
REMARK 500  3 ALA A  70     -166.59   -166.24                                   
REMARK 500  3 LEU A  74      -75.10    -62.92                                   
REMARK 500  3 ASP A  75       70.75     41.00                                   
REMARK 500  4 ASN A   3       65.44   -113.55                                   
REMARK 500  4 THR A   6       40.82    -90.15                                   
REMARK 500  4 LEU A  16       96.56    -67.93                                   
REMARK 500  4 GLN A  18     -163.11   -166.60                                   
REMARK 500  4 GLU A  22     -178.66    -68.26                                   
REMARK 500  4 ALA A  34     -172.55   -172.55                                   
REMARK 500  4 LYS A  40      -72.99    -77.64                                   
REMARK 500  4 ALA A  65       99.74    -61.57                                   
REMARK 500  4 ALA A  70     -159.59   -165.97                                   
REMARK 500  5 THR A   6       36.79    -90.71                                   
REMARK 500  5 GLN A  18     -160.38   -166.58                                   
REMARK 500  5 GLU A  22     -178.70    -68.36                                   
REMARK 500  5 ALA A  34     -169.34   -172.40                                   
REMARK 500  5 LYS A  40      -76.01    -76.96                                   
REMARK 500  5 ILE A  56      -60.71   -105.36                                   
REMARK 500  5 ALA A  65       96.11    -61.41                                   
REMARK 500  5 ALA A  70     -164.98   -165.91                                   
REMARK 500  5 HIS A  83      121.90   -170.22                                   
REMARK 500  6 LEU A  16       97.43    -68.03                                   
REMARK 500  6 GLN A  18     -160.29   -166.54                                   
REMARK 500  6 GLU A  22     -179.02    -68.30                                   
REMARK 500  6 ALA A  34     -169.80   -172.25                                   
REMARK 500  6 LYS A  40      -73.75    -77.80                                   
REMARK 500  6 ALA A  65       94.49    -61.44                                   
REMARK 500  6 ALA A  70     -165.18   -165.38                                   
REMARK 500  6 ASP A  75       59.07     80.65                                   
REMARK 500  6 GLU A  78       65.76     77.29                                   
REMARK 500  6 HIS A  79       33.01   -147.00                                   
REMARK 500  7 ASN A   3      128.68   -173.31                                   
REMARK 500  7 THR A   6       45.20    -90.77                                   
REMARK 500  7 LEU A  16       98.36    -68.12                                   
REMARK 500  7 GLN A  18     -162.20   -166.70                                   
REMARK 500  7 GLU A  22     -176.27    -68.54                                   
REMARK 500  7 ALA A  34     -168.30   -172.03                                   
REMARK 500  7 LYS A  40      -73.39    -77.54                                   
REMARK 500  7 ALA A  70     -165.12   -164.74                                   
REMARK 500  7 HIS A  79     -179.06    -69.59                                   
REMARK 500  8 THR A   6       42.48    -90.09                                   
REMARK 500  8 LEU A  16       99.66    -68.48                                   
REMARK 500  8 GLN A  18     -161.51   -166.69                                   
REMARK 500  8 GLU A  22     -177.77    -68.22                                   
REMARK 500  8 ALA A  34     -169.42   -172.45                                   
REMARK 500  8 LYS A  40      -76.03    -76.91                                   
REMARK 500  8 ILE A  56      -60.13   -105.36                                   
REMARK 500  8 ALA A  65       91.62    -61.48                                   
REMARK 500  8 ALA A  70     -164.47   -166.14                                   
REMARK 500  8 HIS A  80      -75.88    -64.17                                   
REMARK 500  9 LEU A  16       98.24    -67.53                                   
REMARK 500  9 GLN A  18     -162.72   -166.73                                   
REMARK 500  9 GLU A  22     -179.04    -68.23                                   
REMARK 500  9 ALA A  34     -170.41   -172.40                                   
REMARK 500  9 LYS A  40      -75.62    -76.49                                   
REMARK 500  9 ALA A  65       96.31    -61.35                                   
REMARK 500  9 ALA A  70     -163.74   -165.64                                   
REMARK 500  9 HIS A  79      122.67   -177.18                                   
REMARK 500 10 ASN A   3      131.57   -173.64                                   
REMARK 500 10 THR A   6       44.35    -90.48                                   
REMARK 500 10 LEU A  16       97.01    -67.65                                   
REMARK 500 10 GLN A  18     -161.43   -167.06                                   
REMARK 500 10 GLU A  22     -175.08    -67.99                                   
REMARK 500 10 LYS A  40      -75.99    -77.45                                   
REMARK 500 10 ALA A  70     -165.99   -165.47                                   
REMARK 500 11 GLU A   2       93.33    -64.98                                   
REMARK 500 11 THR A   6       43.31    -90.63                                   
REMARK 500 11 LEU A  16       98.09    -67.96                                   
REMARK 500 11 GLN A  18     -159.46   -166.54                                   
REMARK 500 11 GLU A  22     -168.15    -68.31                                   
REMARK 500 11 ALA A  34     -170.76   -172.24                                   
REMARK 500 11 LYS A  40      -75.76    -76.52                                   
REMARK 500 11 ALA A  65       87.41    -61.88                                   
REMARK 500 11 ALA A  70     -166.12   -166.09                                   
REMARK 500 12 ASN A   3      131.59   -172.95                                   
REMARK 500 12 THR A   6       43.35    -90.46                                   
REMARK 500 12 LEU A  16       97.71    -68.14                                   
REMARK 500 12 GLN A  18     -162.11   -166.52                                   
REMARK 500 12 GLU A  22     -178.69    -68.15                                   
REMARK 500 12 ALA A  34     -172.27   -172.68                                   
REMARK 500 12 LYS A  40      -72.60    -77.38                                   
REMARK 500 12 ALA A  65       87.78    -61.93                                   
REMARK 500 12 ALA A  70     -166.69   -166.26                                   
REMARK 500 13 ASN A   3      131.84   -177.13                                   
REMARK 500 13 THR A   6       44.63    -90.47                                   
REMARK 500 13 LEU A  16       99.01    -67.81                                   
REMARK 500 13 GLN A  18     -161.54   -166.76                                   
REMARK 500 13 GLU A  22     -178.89    -68.02                                   
REMARK 500 13 ALA A  34     -170.65   -172.70                                   
REMARK 500 13 LYS A  40      -76.71    -77.11                                   
REMARK 500 13 ALA A  65       98.18    -61.63                                   
REMARK 500 13 ALA A  70     -165.86   -165.89                                   
REMARK 500 13 ASP A  75       40.86     38.18                                   
REMARK 500 14 GLU A   2       73.81   -150.05                                   
REMARK 500 14 ASN A   3       65.13   -107.83                                   
REMARK 500 14 ASP A   4      156.22     58.71                                   
REMARK 500 14 THR A   6       43.43    -90.24                                   
REMARK 500 14 LEU A  16       96.19    -67.56                                   
REMARK 500 14 GLN A  18     -158.86   -166.49                                   
REMARK 500 14 GLU A  22     -169.55    -68.03                                   
REMARK 500 14 ALA A  34     -173.48   -172.57                                   
REMARK 500 14 LYS A  40      -76.22    -77.19                                   
REMARK 500 14 ALA A  70     -160.49   -165.74                                   
REMARK 500 15 ASP A   4      156.59     59.26                                   
REMARK 500 15 THR A   6       44.79    -90.60                                   
REMARK 500 15 LEU A  16       96.52    -68.15                                   
REMARK 500 15 GLN A  18     -161.54   -166.58                                   
REMARK 500 15 GLU A  22     -179.63    -68.13                                   
REMARK 500 15 ALA A  34     -174.80   -172.80                                   
REMARK 500 15 LYS A  40      -74.08    -77.60                                   
REMARK 500 15 ALA A  65       96.18    -61.61                                   
REMARK 500 15 GLU A  78      116.95   -165.83                                   
REMARK 500 16 ASN A   3      124.00   -174.32                                   
REMARK 500 16 THR A   6       43.01    -90.27                                   
REMARK 500 16 LEU A  16       96.74    -68.17                                   
REMARK 500 16 GLN A  18     -163.05   -166.38                                   
REMARK 500 16 GLU A  22     -177.98    -68.12                                   
REMARK 500 16 ALA A  34     -170.96   -172.29                                   
REMARK 500 16 MET A  39       37.12     31.53                                   
REMARK 500 16 LYS A  40      -21.46     80.08                                   
REMARK 500 16 ALA A  70     -169.80   -166.03                                   
REMARK 500 16 ASP A  75       77.78   -166.33                                   
REMARK 500 16 LEU A  77       46.46    -87.51                                   
REMARK 500 16 GLU A  78      115.82   -166.12                                   
REMARK 500 17 ASP A   4      156.65     59.85                                   
REMARK 500 17 THR A   6       45.14    -90.92                                   
REMARK 500 17 LEU A  16       96.17    -68.10                                   
REMARK 500 17 GLN A  18     -163.09   -166.99                                   
REMARK 500 17 GLU A  22     -177.09    -68.32                                   
REMARK 500 17 ALA A  34     -172.98   -172.52                                   
REMARK 500 17 LYS A  40      -72.73    -77.23                                   
REMARK 500 17 ALA A  70     -164.29   -165.97                                   
REMARK 500 17 HIS A  80       42.22    -95.98                                   
REMARK 500 18 ASN A   3       60.48   -105.29                                   
REMARK 500 18 THR A   6       39.46    -90.29                                   
REMARK 500 18 LEU A  16       96.50    -68.26                                   
REMARK 500 18 GLN A  18     -163.00   -166.49                                   
REMARK 500 18 GLU A  22     -177.29    -68.17                                   
REMARK 500 18 ALA A  34     -170.82   -172.38                                   
REMARK 500 18 LYS A  40      -73.60    -77.61                                   
REMARK 500 18 ALA A  65       87.47    -62.02                                   
REMARK 500 18 ALA A  70     -168.71   -166.25                                   
REMARK 500 18 GLU A  78       33.79     39.72                                   
REMARK 500 19 THR A   6       44.65    -90.59                                   
REMARK 500 19 LEU A  16       97.29    -67.59                                   
REMARK 500 19 GLN A  18     -159.82   -166.98                                   
REMARK 500 19 GLU A  22     -176.70    -68.07                                   
REMARK 500 19 ALA A  34     -174.47   -172.26                                   
REMARK 500 19 LYS A  40      -73.09    -77.74                                   
REMARK 500 19 ALA A  65       87.95    -61.46                                   
REMARK 500 20 THR A   6       42.81    -90.22                                   
REMARK 500 20 LEU A  16       95.27    -66.63                                   
REMARK 500 20 GLN A  18     -162.78   -166.39                                   
REMARK 500 20 GLU A  22     -176.12    -68.14                                   
REMARK 500 20 ALA A  34     -172.75   -172.65                                   
REMARK 500 20 LYS A  40      -73.71    -77.68                                   
REMARK 500 20 ALA A  65       87.46    -61.29                                   
REMARK 500 20 ALA A  70     -166.02   -166.04                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2KCC A    2    76  UNP    O00763   ACACB_HUMAN    891    965             
SEQADV 2KCC MET A    1  UNP  O00763              INITIATING METHIONINE          
SEQADV 2KCC LEU A   77  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC GLU A   78  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   79  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   80  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   81  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   82  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   83  UNP  O00763              EXPRESSION TAG                 
SEQADV 2KCC HIS A   84  UNP  O00763              EXPRESSION TAG                 
SEQRES   1 A   84  MET GLU ASN ASP PRO THR VAL LEU ARG SER PRO SER ALA          
SEQRES   2 A   84  GLY LYS LEU THR GLN TYR THR VAL GLU ASP GLY GLY HIS          
SEQRES   3 A   84  VAL GLU ALA GLY SER SER TYR ALA GLU MET GLU VAL MET          
SEQRES   4 A   84  LYS MET ILE MET THR LEU ASN VAL GLN GLU ARG GLY ARG          
SEQRES   5 A   84  VAL LYS TYR ILE LYS ARG PRO GLY ALA VAL LEU GLU ALA          
SEQRES   6 A   84  GLY CYS VAL VAL ALA ARG LEU GLU LEU ASP ASP LEU GLU          
SEQRES   7 A   84  HIS HIS HIS HIS HIS HIS                                      
SHEET    1   A 4 VAL A   7  LEU A   8  0                                        
SHEET    2   A 4 ALA A  70  GLU A  73 -1  O  ALA A  70   N  LEU A   8           
SHEET    3   A 4 GLY A  51  TYR A  55 -1  N  ARG A  52   O  GLU A  73           
SHEET    4   A 4 GLY A  25  VAL A  27 -1  N  VAL A  27   O  GLY A  51           
SHEET    1   B 3 LEU A  16  TYR A  19  0                                        
SHEET    2   B 3 SER A  32  GLU A  37 -1  O  GLU A  35   N  GLN A  18           
SHEET    3   B 3 ILE A  42  ASN A  46 -1  O  LEU A  45   N  TYR A  33           
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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