Structure of PDB 6tev Chain A Binding Site BS01

Receptor Information
>6tev Chain A (length=391) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVL
EDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPK
APGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQE
DGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGE
LSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQL
RNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELV
LVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHA
QIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand IDN5W
InChIInChI=1S/C17H13F3N2/c18-17(19,20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-22-10-9-21-12-22/h1-10,12H,11H2
InChIKeyZGVRGKQQDLAUKP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1Cn2ccnc2)c3ccc(cc3)C(F)(F)F
FormulaC17 H13 F3 N2
Name1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
ChEMBLCHEMBL504098
DrugBank
ZINCZINC000040829165
PDB chain6tev Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tev Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors.
Resolution1.70001 Å
Binding residue
(original residue number in PDB)		M62 T65 N74 L76 V82 V83 N85 P285
Binding residue
(residue number reindexed from 1)		M57 T60 N69 L71 V77 V78 N80 P280
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S170 A233 I236 S237 T238 C345 P346 G347 H354 R386
Catalytic site (residue number reindexed from 1) S165 A228 I231 S232 T233 C340 P341 G342 H349 R381
Enzyme Commision number 1.14.19.70: mycocyclosin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009975 cyclase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016717 oxidoreductase activity, acting on paired donors, with oxidation of a pair of donors resulting in the reduction of molecular oxygen to two molecules of water
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070025 carbon monoxide binding
Biological Process
GO:0006707 cholesterol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tev, PDBe:6tev, PDBj:6tev
PDBsum6tev
PubMed34010508
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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