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Structure paper

TitleExploring the SAR of the beta-Ketoacyl-ACP Synthase Inhibitor GSK3011724A and Optimization around a Genotoxic Metabolite.
Journal, issue, pagesAcs Infect Dis., Vol. 6, Page 1098-1109, Year 2020
Publish dateFeb 16, 2020 (structure data deposition date)
AuthorsCunningham, F. / Esquivias, J. / Fernandez-Menendez, R. / Perez, A. / Guardia, A. / Escribano, J. / Rivero, C. / Vimal, M. / Cacho, M. / de Dios-Anton, P. ...Cunningham, F. / Esquivias, J. / Fernandez-Menendez, R. / Perez, A. / Guardia, A. / Escribano, J. / Rivero, C. / Vimal, M. / Cacho, M. / de Dios-Anton, P. / Martinez-Martinez, M.S. / Jimenez, E. / Huertas Valentin, L. / Rebollo-Lopez, M.J. / Lopez-Roman, E.M. / Sousa-Morcuende, V. / Rullas, J. / Neu, M. / Chung, C.W. / Bates, R.H.
External linksAcs Infect Dis. / PubMed:32196311
MethodsX-ray diffraction
Resolution1.533 - 2.886 Å
Structure data

PDB-6y2i:
Crystal structure of M. tuberculosis KasA in complex with N-(1H-indazol-5-yl)butane-1-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.533 Å

PDB-6y2j:
Crystal structure of M. tuberculosis KasA in complex with 4,4,4-trifluoro-N-(isoquinolin-6-yl)butane-1-sulfonamide
Method: X-RAY DIFFRACTION / Resolution: 2.886 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-O6Z:
~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide

ChemComp-NA:
Unknown entry

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-O6W:
4,4,4-tris(fluoranyl)-~{N}-isoquinolin-6-yl-butane-1-sulfonamide

Source
  • mycobacterium tuberculosis h37rv (bacteria)
KeywordsTRANSFERASE / INHIBITOR / KASA / MYCOBACTERIUM TUBERCULOSIS / 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1 / ACYLTRANSFERASE / LIPID SYNTHESIS / FATTY ACID BIOSYNTHESIS

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