Structure of PDB 7zlt Chain B Binding Site BS01

Receptor Information
>7zlt 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
ELIGYAMKMAEEKAKNPDIVTQLIQADDGEKLSDDEFGFFVVMLAVAGNE
TTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTAL
RDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGG
TGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHW
QVDYT
Ligand information
Ligand IDJFI
InChIInChI=1S/C19H23N3O2/c23-19(21-9-10-22-11-13-24-14-12-22)18-3-1-16(2-4-18)15-17-5-7-20-8-6-17/h1-8H,9-15H2,(H,21,23)
InChIKeyZOOXQEDPDUAHGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3
CACTVS 3.385O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2
FormulaC19 H23 N3 O2
Name~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7zlt Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7zlt Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V111 V115 S217 M264 V267 A268 T272 W414
Binding residue
(residue number reindexed from 1)		V93 V97 S199 M243 V246 A247 T251 W393
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:7zlt, PDBe:7zlt, PDBj:7zlt
PDBsum7zlt
PubMed
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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