Structure of PDB 7r1i Chain B Binding Site BS01

Receptor Information
>7r1i Chain B (length=403) 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
ELIGYAMKMAEEKAKNPDIVTQLIQAEKLSDDEFGFFVVMLAVAGNETTR
NSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDY
ELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGA
HYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVD
YTG
Ligand information
Ligand IDHIH
InChIInChI=1S/C23H27N3O2/c1-2-28-23(27)22-16-20-15-19(18-7-12-25-13-8-18)3-4-21(20)26(22)14-9-17-5-10-24-11-6-17/h3-4,7-8,12-13,15-17,24H,2,5-6,9-11,14H2,1H3
InChIKeyWFSAKSOITHNEMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4
FormulaC23 H27 N3 O2
Nameethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7r1i Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7r1i Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		V297 L360
Binding residue
(residue number reindexed from 1)		V273 L336
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:7r1i, PDBe:7r1i, PDBj:7r1i
PDBsum7r1i
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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