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Structure paper

TitleThiophene antibacterials that allosterically stabilize DNA-cleavage complexes with DNA gyrase.
Journal, issue, pagesProc. Natl. Acad. Sci. U.S.A., Vol. 114, Page E4492-E4500, Year 2017
Publish dateApr 17, 2017 (structure data deposition date)
AuthorsChan, P.F. / Germe, T. / Bax, B.D. / Huang, J. / Thalji, R.K. / Bacque, E. / Checchia, A. / Chen, D. / Cui, H. / Ding, X. ...Chan, P.F. / Germe, T. / Bax, B.D. / Huang, J. / Thalji, R.K. / Bacque, E. / Checchia, A. / Chen, D. / Cui, H. / Ding, X. / Ingraham, K. / McCloskey, L. / Raha, K. / Srikannathasan, V. / Maxwell, A. / Stavenger, R.A.
External linksProc. Natl. Acad. Sci. U.S.A. / PubMed:28507124
MethodsX-ray diffraction
Resolution1.98 - 2.22 Å
Structure data

PDB-5npk:
1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-5npp:
2.22A STRUCTURE OF THIOPHENE2 AND GSK945237 WITH S.AUREUS DNA GYRASE AND DNA
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

Chemicals

ChemComp-MN:
Unknown entry

ChemComp-94H:
~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-CL:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-NA:
Unknown entry

ChemComp-9JN:
~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-94K:
~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

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

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

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