Structure of PDB 8otl Chain F Binding Site BS02

Receptor Information
>8otl Chain F (length=267) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand IDVZE
InChIInChI=1S/C34H39NO4/c1-2-3-4-5-6-12-23-35(25-27-17-20-30(21-18-27)39-33-16-11-10-15-31(33)36)26-28-19-22-34(32(37)24-28)38-29-13-8-7-9-14-29/h7-11,13-22,24,36-37H,2-6,12,23,25-26H2,1H3
InChIKeyLSXDYGAOQCUIBL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
OpenEye OEToolkits 2.0.7CCCCCCCCN(Cc1ccc(cc1)Oc2ccccc2O)Cc3ccc(c(c3)O)Oc4ccccc4
FormulaC34 H39 N O4
Name5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol
ChEMBL
DrugBank
ZINC
PDB chain8otl Chain F Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8otl Exploring the plasticity of the InhA substrate-binding site using new diaryl ether inhibitors.
Resolution2.108 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 P156 A157 Y158 M161 A198 I202 V203 A206 Q214
Binding residue
(residue number reindexed from 1)		G95 F96 F148 P155 A156 Y157 M160 A197 I201 V202 A205 Q212
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8otl, PDBe:8otl, PDBj:8otl
PDBsum8otl
PubMed38128204
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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