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Structure paper

TitleNovel tricyclics (e.g., GSK945237) as potent inhibitors of bacterial type IIA topoisomerases.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 26, Page 2464-2469, Year 2016
Publish dateMar 22, 2016 (structure data deposition date)
AuthorsMiles, T.J. / Hennessy, A.J. / Bax, B. / Brooks, G. / Brown, B.S. / Brown, P. / Cailleau, N. / Chen, D. / Dabbs, S. / Davies, D.T. ...Miles, T.J. / Hennessy, A.J. / Bax, B. / Brooks, G. / Brown, B.S. / Brown, P. / Cailleau, N. / Chen, D. / Dabbs, S. / Davies, D.T. / Esken, J.M. / Giordano, I. / Hoover, J.L. / Jones, G.E. / Kusalakumari Sukmar, S.K. / Markwell, R.E. / Minthorn, E.A. / Rittenhouse, S. / Gwynn, M.N. / Pearson, N.D.
External linksBioorg. Med. Chem. Lett. / PubMed:27055939
MethodsX-ray diffraction
Resolution1.98 - 2.5 Å
Structure data

PDB-5iwi:
1.98A structure of GSK945237 with S.aureus DNA gyrase and singly nicked DNA
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5iwm:
2.5A structure of GSK945237 with S.aureus DNA gyrase and DNA.
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-6EJ:
(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

ChemComp-HOH:
WATER

Source
  • staphylococcus aureus (bacteria)
  • staphylococcus aureus (strain n315) (bacteria)
  • synthetic construct (others)
KeywordsISOMERASE / TYPE IIA TOPOISOMERASE / ANTIBACTERIAL / INHIBITOR / fusion protein

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