Structure of PDB 6pk2 Chain E Binding Site BS01

Receptor Information
>6pk2 Chain E (length=426) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPRDPLLRLSNFFDDGSVELLHERDRSGVLAAAGTVNGVRTIAFCTDGT
VMGGAMGVEGCTHIVNAYDTAIEDQSPIVGIWHSGGARLAEGVRALHAVG
QVFEAMIRASGYIPQISVVVGFAAGGAAYGPALTDVVVMAPESRVFVSGV
CHIVADDELDAYDRGRRLVGLFCQQGHFDRSKAEAGDTDIHALLPESSRR
AYDVRPIVTAILDADTPFDEFQANWAPSMVVGLGRLSGRTVGVLANNPLR
LGGCLNSESAEKAARFVRLCDAFGIPLVVVVDVPGYLPGVDQEWGGVVRR
GAKLLHAFGECTVPRVTLVTRKTYGGAYIAMNSRSLNATKVFAWPDAEVA
VMGAKAAVGILHKKKLAAAPEHEREALHDQLAAEHERIAGGVDSALDIGV
VDEKIDPAHTRSKLTEALAQAPARRG
Ligand information
Ligand IDORJ
InChIInChI=1S/C16H13FN2O3S/c1-18-15(21)6-9-2-4-11(8-13(9)20)22-16-19-12-5-3-10(17)7-14(12)23-16/h2-5,7-8,20H,6H2,1H3,(H,18,21)
InChIKeyVNVALNOVDDOJNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)Cc1ccc(cc1O)Oc2nc3ccc(cc3s2)F
ACDLabs 12.01n2c(Oc1cc(c(CC(NC)=O)cc1)O)sc3c2ccc(c3)F
CACTVS 3.385CNC(=O)Cc1ccc(Oc2sc3cc(F)ccc3n2)cc1O
FormulaC16 H13 F N2 O3 S
Name2-{4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-2-hydroxyphenyl}-N-methylacetamide
ChEMBL
DrugBank
ZINC
PDB chain6pk2 Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pk2 Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis
Resolution2.402 Å
Binding residue
(original residue number in PDB)		G98 A99 F115 G137 G138 Y141
Binding residue
(residue number reindexed from 1)		G86 A87 F103 G125 G126 Y129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A99 G137 G138 Y326 G366 A367
Catalytic site (residue number reindexed from 1) A87 G125 G126 Y286 G326 A327
Enzyme Commision number 2.1.3.-
2.1.3.15: acetyl-CoA carboxytransferase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004658 propionyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016874 ligase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0019367 fatty acid elongation, saturated fatty acid
Cellular Component
GO:0009274 peptidoglycan-based cell wall
GO:0009317 acetyl-CoA carboxylase complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6pk2, PDBe:6pk2, PDBj:6pk2
PDBsum6pk2
PubMed
UniProtP9WQH5|ACCD6_MYCTU Biotin-dependent acetyl-/propionyl-coenzyme A carboxylase beta6 subunit (Gene Name=accD6)

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