Structure of PDB 7r3u Chain A Binding Site BS01

Receptor Information
>7r3u 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 ID2QC
InChIInChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
InChIKeyFWSCINFUBQNPJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)c2csnn2
CACTVS 3.385NCc1ccc(cc1)c2csnn2
ACDLabs 12.01n1nscc1c2ccc(cc2)CN
FormulaC9 H9 N3 S
Name1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
ChEMBLCHEMBL3775458
DrugBank
ZINCZINC000000158841
PDB chain7r3u 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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PDB7r3u Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		I97 T201 V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		I80 T184 V250 A251 T255 W397
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
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Biological Process
External links
PDB RCSB:7r3u, PDBe:7r3u, PDBj:7r3u
PDBsum7r3u
PubMed36912255
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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