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TitleDiscovery of new diaryl ether inhibitors against Mycobacterium tuberculosis targeting the minor portal of InhA.
Journal, issue, pagesEur. J. Med. Chem., Vol. 259, Page 115646-115646, Year 2023
Publish dateApr 21, 2023 (structure data deposition date)
AuthorsChebaiki, M. / Delfourne, E. / Tamhaev, R. / Danoun, S. / Rodriguez, F. / Hoffmann, P. / Grosjean, E. / Goncalves, F. / Azema-Despeyroux, J. / Pal, A. ...Chebaiki, M. / Delfourne, E. / Tamhaev, R. / Danoun, S. / Rodriguez, F. / Hoffmann, P. / Grosjean, E. / Goncalves, F. / Azema-Despeyroux, J. / Pal, A. / Kordulakova, J. / Preuilh, N. / Britton, S. / Constant, P. / Marrakchi, H. / Maveyraud, L. / Mourey, L. / Lherbet, C.
External linksEur. J. Med. Chem. / PubMed:37482022
MethodsX-ray diffraction
Resolution1.6 - 1.962 Å
Structure data

PDB-8otm:
structure of InhA from mycobacterium tuberculosis in complex with N-((1-(3-hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8otn:
structure of InhA from mycobacterium tuberculosis in complex with inhibitor 7-((1-(3-Hydroxy-4-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-4-methyl-2H-chromen-2-one
Method: X-RAY DIFFRACTION / Resolution: 1.962 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-VZI:
2-oxidanylidene-~{N}-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methyl]chromene-3-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-NA:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-VZR:
4-methyl-7-[[1-[(3-oxidanyl-4-phenoxy-phenyl)methyl]-1,2,3-triazol-4-yl]methoxy]chromen-2-one

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE / enoyl-ACP-reductase type II fatty acid synthase mycolic acids tuberculosis therapeutic target

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