Structure of PDB 3iw2 Chain A Binding Site BS01

Receptor Information
>3iw2 Chain A (length=398) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGG
FWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNM
DAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQ
VSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAE
LIGYAMKMAEEKIVTQLIQADGEKLSDDEFGFFVVMLAVAGNETTRNSIT
QGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSG
VQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCI
GANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYT
Ligand information
Ligand IDEKO
InChIInChI=1S/C18H15Cl3N2O/c19-13-3-1-12(2-4-13)10-24-18(8-15-9-22-11-23-15)16-6-5-14(20)7-17(16)21/h1-7,9,11,18H,8,10H2,(H,22,23)/t18-/m1/s1
InChIKeyYYOREPIIQIKCGZ-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CO[C@H](Cc2c[nH]cn2)c3ccc(cc3Cl)Cl)Cl
CACTVS 3.352Clc1ccc(CO[CH](Cc2c[nH]cn2)c3ccc(Cl)cc3Cl)cc1
CACTVS 3.352Clc1ccc(CO[C@H](Cc2c[nH]cn2)c3ccc(Cl)cc3Cl)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1COC(Cc2c[nH]cn2)c3ccc(cc3Cl)Cl)Cl
FormulaC18 H15 Cl3 N2 O
Name4-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
ChEMBL
DrugBank
ZINCZINC000002012728
PDB chain3iw2 Chain A Residue 665 [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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PDB3iw2 The Structure of Mycobacterium tuberculosis CYP125: molecular basis for cholesterol binding in a P450 needed for host infection.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		V111 Q112 S217 A218 V263 V267
Binding residue
(residue number reindexed from 1)		V92 Q93 S198 A199 V235 V239
Annotation score1
Binding affinityMOAD: Kd=11.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) G202 A268 E271 T272 T273 C377 I378 G379 T386 L415
Catalytic site (residue number reindexed from 1) G183 A240 E243 T244 T245 C349 I350 G351 T358 L387
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:3iw2, PDBe:3iw2, PDBj:3iw2
PDBsum3iw2
PubMed19846552
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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