Structure of PDB 2qo1 Chain B Binding Site BS02

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 IDD1T
InChIInChI=1S/C10H22S/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
InChIKeyVTXVGVNLYGSIAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCS
ACDLabs 10.04SCCCCCCCCCC
FormulaC10 H22 S
NameDECANE-1-THIOL
ChEMBL
DrugBankDB07611
ZINCZINC000016052462
PDB chain2qo1 Chain B Residue 761 [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)		C112 L142 T145 F157 W195 V205 S276
Binding residue
(residue number reindexed from 1)		C122 L152 T155 F167 W205 V219 S291
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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