Structure of PDB 7r1i Chain A Binding Site BS03

Receptor Information
>7r1i Chain A (length=411) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHD
GGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVML
NMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFV
EQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASS
AELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAV
AGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQ
RTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHV
GFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNG
IKHWQVDYTGR
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
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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)		D108 V111 P213 K214 I221
Binding residue
(residue number reindexed from 1)		D91 V94 P196 K197 I204
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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