Structure of PDB 7yxf Chain A Binding Site BS01

Receptor Information
>7yxf 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 IDI6Y
InChIInChI=1S/C19H22N4/c1-2-19-18(15-17(1)16-3-6-20-7-4-16)5-10-23(19)14-13-22-11-8-21-9-12-22/h1-7,10,15,21H,8-9,11-14H2
InChIKeyVBMJJJLARMSVGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccn2CCN3CCNCC3)cc1c4ccncc4
CACTVS 3.385C1CN(CCN1)CCn2ccc3cc(ccc23)c4ccncc4
FormulaC19 H22 N4
Name1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole
ChEMBL
DrugBank
ZINC
PDB chain7yxf Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7yxf Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I97 F100 T201 V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		I81 F84 T185 V251 A252 T256 W398
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:7yxf, PDBe:7yxf, PDBj:7yxf
PDBsum7yxf
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

[Back to BioLiP]