Structure of PDB 7zsu Chain C Binding Site BS01

Receptor Information
>7zsu Chain C (length=407) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDG
GFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLN
MDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVE
QVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSA
ELIGYAMKMAEEKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVAGN
ETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTA
LRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFG
GTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKH
WQVDYTG
Ligand information
Ligand IDJV3
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3
InChIKeyOURDGCXMAZZEBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)c1cccc(c1)c2ccncc2
FormulaC13 H11 N O2
Namemethyl 3-pyridin-4-ylbenzoate
ChEMBL
DrugBank
ZINCZINC000016946089
PDB chain7zsu Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zsu Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I97 V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		I79 V247 A248 T252 W394
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7zsu, PDBe:7zsu, PDBj:7zsu
PDBsum7zsu
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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