Structure of PDB 2qx1 Chain B Binding Site BS02

Receptor Information
>2qx1 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 chain2qx1 Chain B Residue 963 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2qx1 Probing reactivity and substrate specificity of both subunits of the dimeric Mycobacterium tuberculosis FabH using alkyl-CoA disulfide inhibitors and acyl-CoA substrates
Resolution2.6 Å
Binding residue
(original residue number in PDB)		C112 L142 T145 I189 Q191 V205 S276 G305 A306
Binding residue
(residue number reindexed from 1)		C122 L152 T155 I199 Q201 V219 S291 G320 A321
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qx1, PDBe:2qx1, PDBj:2qx1
PDBsum2qx1
PubMed18096200
UniProtP9WNG3|FABH_MYCTU Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (Gene Name=fabH)

[Back to BioLiP]