Structure of PDB 7zqr Chain A Binding Site BS02

Receptor Information
>7zqr Chain A (length=411) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHD
GGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVML
NMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFV
EQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASS
AELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAV
AGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQ
RTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHV
GFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNG
IKHWQVDYTGR
Ligand information
Ligand IDJK9
InChIInChI=1S/C12H11NO/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11/h2-9H,1H3
InChIKeyBDXPUDLCSHDVGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)c2ccncc2
FormulaC12 H11 N O
Name4-(4-methoxyphenyl)pyridine
ChEMBL
DrugBank
ZINCZINC000008632712
PDB chain7zqr Chain A Residue 1203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zqr Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		V250 A251 T255 W397
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.15.29: cholest-4-en-3-one 26-monooxygenase [(25S)-3-oxocholest-4-en-26-oate forming].
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0051701 biological process involved in interaction with host

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7zqr, PDBe:7zqr, PDBj:7zqr
PDBsum7zqr
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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