Structure of PDB 2qnx Chain B Binding Site BS02

Receptor Information
>2qnx Chain B (length=332) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICIDSSDEWIYTRTGIKTR
RFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAP
MVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKL
SPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQD
IDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQI
DVFVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAEL
LTTGAAKPGDLALLIGYGAGLSYAAQVVRMPK
Ligand information
Ligand IDMDX
InChIInChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKeyGWOLZNVIRIHJHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCCCCCCCCS
ACDLabs 10.04O=C(O)CCCCCCCCCCS
OpenEye OEToolkits 1.5.0C(CCCCCS)CCCCC(=O)O
FormulaC11 H22 O2 S
Name11-MERCAPTOUNDECANOIC ACID
ChEMBL
DrugBankDB08171
ZINCZINC000002164257
PDB chain2qnx Chain B Residue 861 [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)		N81 C112 L142 T145 I189 Q191 V205 S276 A306
Binding residue
(residue number reindexed from 1)		N89 C120 L150 T153 I197 Q199 V217 S289 A319
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: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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