Structure of PDB 7qwn Chain A Binding Site BS01

Receptor Information
>7qwn 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]
GPSPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFH
DGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVM
LNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDF
VEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKAS
SAELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLA
VAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAF
QRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPH
VGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLN
GIKHWQVDYTG
Ligand information
Ligand IDDQE
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-13-9-12(3-4-14(13)18-15)11-5-7-17-8-6-11/h3-10,18H,2H2,1H3
InChIKeyHESNUJSXTQZPIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3
CACTVS 3.385CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3
FormulaC16 H14 N2 O2
Nameethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
ChEMBLCHEMBL1939870
DrugBank
ZINCZINC000082155674
PDB chain7qwn 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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PDB7qwn Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		D108 V111 K214 S217
Binding residue
(residue number reindexed from 1)		D92 V95 K198 S201
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:7qwn, PDBe:7qwn, PDBj:7qwn
PDBsum7qwn
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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