Structure of PDB 7zic Chain A Binding Site BS01

Receptor Information
>7zic Chain A (length=412) 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
GIKHWQVDYTGR
Ligand information
Ligand ID5YG
InChIInChI=1S/C20H20N2O/c1-23-20-8-4-18(5-9-20)15-22-19-6-2-16(3-7-19)14-17-10-12-21-13-11-17/h2-13,22H,14-15H2,1H3
InChIKeyFVAKBCRCJCQWCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNc2ccc(cc2)Cc3ccncc3
FormulaC20 H20 N2 O
Name~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
ChEMBL
DrugBank
ZINC
PDB chain7zic Chain A Residue 1402 [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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PDB7zic Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I97 Q112 V115 L117 F260 V267 A268 T272 F316 W414
Binding residue
(residue number reindexed from 1)		I81 Q96 V99 L101 F244 V251 A252 T256 F300 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:7zic, PDBe:7zic, PDBj:7zic
PDBsum7zic
PubMed
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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