Structure of PDB 7zxd Chain B Binding Site BS01

Receptor Information
>7zxd Chain B (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 IDKB9
InChIInChI=1S/C24H29N3O/c1-2-3-24(28)23-17-21-16-20(19-8-13-26-14-9-19)4-5-22(21)27(23)15-10-18-6-11-25-12-7-18/h4-5,8-9,13-14,16-18,25H,2-3,6-7,10-12,15H2,1H3
InChIKeyIYABFOYSNZVVSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4
FormulaC24 H29 N3 O
Name1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7zxd Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zxd Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		V297 R298
Binding residue
(residue number reindexed from 1)		V279 R280
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:7zxd, PDBe:7zxd, PDBj:7zxd
PDBsum7zxd
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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