Structure of PDB 8otm Chain A Binding Site BS02

Receptor Information
>8otm Chain A (length=268) 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
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand IDVZI
InChIInChI=1S/C26H20N4O5/c31-22-12-17(10-11-24(22)34-20-7-2-1-3-8-20)15-30-16-19(28-29-30)14-27-25(32)21-13-18-6-4-5-9-23(18)35-26(21)33/h1-13,16,31H,14-15H2,(H,27,32)
InChIKeyVYCONRDQVKDCGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(Cn2cc(CNC(=O)C3=Cc4ccccc4OC3=O)nn2)ccc1Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2O)Cn3cc(nn3)CNC(=O)C4=Cc5ccccc5OC4=O
FormulaC26 H20 N4 O5
Name2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8otm Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8otm Discovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G96 F97 F149 M155 P156 A157 Y158 M161 A198 M199 I202 V203 Q214 L218
Binding residue
(residue number reindexed from 1)		G95 F96 F148 M154 P155 A156 Y157 M160 A197 M198 I201 V202 Q213 L217
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8otm, PDBe:8otm, PDBj:8otm
PDBsum8otm
PubMed37482022
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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