Structure of PDB 7yxf Chain C Binding Site BS01

Receptor Information
>7yxf Chain C (length=409) 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
ELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVA
GNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQR
TALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVG
FGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGI
KHWQVDYTG
Ligand information
Ligand IDI6Y
InChIInChI=1S/C19H22N4/c1-2-19-18(15-17(1)16-3-6-20-7-4-16)5-10-23(19)14-13-22-11-8-21-9-12-22/h1-7,10,15,21H,8-9,11-14H2
InChIKeyVBMJJJLARMSVGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccn2CCN3CCNCC3)cc1c4ccncc4
CACTVS 3.385C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4
FormulaC19 H22 N4
Name1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
ChEMBL
DrugBank
ZINC
PDB chain7yxf 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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PDB7yxf Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		V249 A250 T254 W396
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:7yxf, PDBe:7yxf, PDBj:7yxf
PDBsum7yxf
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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