Structure of PDB 7r3u Chain B Binding Site BS01

Receptor Information
>7r3u Chain B (length=405) 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
ELIGYAMKMAEEKAKNPDIVTQLIQADGEKLSDDEFGFFVVMLAVAGNET
TRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALR
DYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGT
GAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQ
VDYTG
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 B 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)		V267 A268 W414
Binding residue
(residue number reindexed from 1)		V245 A246 W392
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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