Structure of PDB 2qnx Chain A Binding Site BS01

Receptor Information
>2qnx 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 IDUDT
InChIInChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-10-13-11(12)14/h2-10H2,1H3,(H,12,14)
InChIKeyRFWUWWWJCLPVPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCOC(S)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCOC(=O)S
ACDLabs 10.04O=C(OCCCCCCCCCC)S
FormulaC11 H22 O2 S
NameO-DECYL HYDROGEN THIOCARBONATE
ChEMBL
DrugBankDB08684
ZINCZINC000053683305
PDB chain2qnx Chain A Residue 860 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qnx Separate Entrance and Exit Portals for Ligand Traffic in Mycobacterium tuberculosis FabH
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C112 H244 N274
Binding residue
(residue number reindexed from 1)		C122 H258 N289
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,IC50=2.4uM
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:2qnx, PDBe:2qnx, PDBj:2qnx
PDBsum2qnx
PubMed18420147
UniProtP9WNG3|FABH_MYCTU Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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