Structure of PDB 2qo1 Chain A Binding Site BS01

Receptor Information
>2qo1 Chain A (length=334) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDSSDEWIYTRTGIK
TRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPA
APMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTE
KLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIR
QDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPD
QIDVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMA
ELLTTGAAKPGDLALLIGYGAGLSYAAQVVRMPK
Ligand information
Ligand IDVZZ
InChIInChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
InChIKeyXSZQJZYGKSSUAF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCCCCCCCCCCC(=O)O)S
OpenEye OEToolkits 1.5.0C(CCCCCOC(=O)S)CCCCC(=O)O
CACTVS 3.341OC(=O)CCCCCCCCCCOC(S)=O
FormulaC12 H22 O4 S
Name11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID
ChEMBL
DrugBankDB08712
ZINCZINC000053683316
PDB chain2qo1 Chain A Residue 760 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qo1 Separate Entrance and Exit Portals for Ligand Traffic in Mycobacterium tuberculosis FabH
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W32 V212 A246
Binding residue
(residue number reindexed from 1)		W42 V226 A260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.57,IC50=2.7uM
Enzymatic activity
Enzyme Commision number 2.3.1.301: mycobacterial beta-ketoacyl-[acyl carrier protein] synthase III.
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0033818 beta-ketoacyl-acyl-carrier-protein synthase III activity
GO:0061990 beta-ketodecanoyl-[acyl-carrier-protein] synthase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0030497 fatty acid elongation
GO:0035336 long-chain fatty-acyl-CoA metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2qo1, PDBe:2qo1, PDBj:2qo1
PDBsum2qo1
PubMed18420147
UniProtP9WNG3|FABH_MYCTU Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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