Structure of PDB 2qo0 Chain B Binding Site BS01

Receptor Information
>2qo0 Chain B (length=331) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEIATTSGARSVGLLSVGAYRPERVVTNDEICQHIDEWIYTRTGIKTRR
FAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPM
VAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLS
PTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDI
DWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQID
VFVPHQFNSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELL
TTGAAKPGDLALLIGYGAGLSYAAQVVRMPK
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 chain2qo0 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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PDB2qo0 Separate Entrance and Exit Portals for Ligand Traffic in Mycobacterium tuberculosis FabH
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N81 C112 L142 T145 Q191 P203 V205 A306
Binding residue
(residue number reindexed from 1)		N88 C119 L149 T152 Q198 P214 V216 A318
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:2qo0, PDBe:2qo0, PDBj:2qo0
PDBsum2qo0
PubMed18420147
UniProtP9WNG3|FABH_MYCTU Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

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