Structure of PDB 2qnz Chain A Binding Site BS01

Receptor Information
>2qnz Chain A (length=330) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQSDEWIYTRTGIKTRRF
AADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMV
AASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSP
TIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDID
WITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDV
FVPHQANSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLT
TGAAKPGDLALLIGYGAGLSYAAQVVRMPK
Ligand information
Ligand IDDFD
InChIInChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3
InChIKeyBCLJZFLDSCTULJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCOC=O
ACDLabs 10.04O=COCCCCCCCCCC
FormulaC11 H22 O2
NameDECYL FORMATE
ChEMBL
DrugBankDB07650
ZINCZINC000001583950
PDB chain2qnz 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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PDB2qnz Separate Entrance and Exit Portals for Ligand Traffic in Mycobacterium tuberculosis FabH
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C112 L142 T145 Q191 P203 F204 V205 S276 G305 A306
Binding residue
(residue number reindexed from 1)		C118 L148 T151 Q197 P213 F214 V215 S287 G316 A317
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.42,IC50=3.8uM
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:2qnz, PDBe:2qnz, PDBj:2qnz
PDBsum2qnz
PubMed18420147
UniProtP9WNG3|FABH_MYCTU Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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