Structure of PDB 2qo1 Chain B Binding Site BS01

Receptor Information
>2qo1 Chain B (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 B 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)		I156 P210 F213 A246 N247
Binding residue
(residue number reindexed from 1)		I166 P224 F227 A260 N261
Annotation score1
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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