Structure of PDB 7zt0 Chain A Binding Site BS02

Receptor Information
>7zt0 Chain A (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 IDJUR
InChIInChI=1S/C20H23N5O/c21-20(26)19-14-17-13-16(15-3-5-22-6-4-15)1-2-18(17)25(19)12-11-24-9-7-23-8-10-24/h1-6,13-14,23H,7-12H2,(H2,21,26)
InChIKeyLCACVVKEXNYQMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccncc3)cc(n2CCN4CCNCC4)C(=O)N
CACTVS 3.385NC(=O)c1cc2cc(ccc2n1CCN3CCNCC3)c4ccncc4
FormulaC20 H23 N5 O
Name1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7zt0 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zt0 Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		I97 Q112 L117 T201 V267 A268 E271 T272 W414 L415
Binding residue
(residue number reindexed from 1)		I79 Q94 L99 T183 V249 A250 E253 T254 W396 L397
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:7zt0, PDBe:7zt0, PDBj:7zt0
PDBsum7zt0
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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