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Structure paper

TitleDiscovery and Optimization of Isoquinoline Ethyl Ureas as Antibacterial Agents.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 3755-3775, Year 2017
Publish dateDec 12, 2016 (structure data deposition date)
AuthorsPanchaud, P. / Bruyere, T. / Blumstein, A.C. / Bur, D. / Chambovey, A. / Ertel, E.A. / Gude, M. / Hubschwerlen, C. / Jacob, L. / Kimmerlin, T. ...Panchaud, P. / Bruyere, T. / Blumstein, A.C. / Bur, D. / Chambovey, A. / Ertel, E.A. / Gude, M. / Hubschwerlen, C. / Jacob, L. / Kimmerlin, T. / Pfeifer, T. / Prade, L. / Seiler, P. / Ritz, D. / Rueedi, G.
External linksJ. Med. Chem. / PubMed:28406299
MethodsX-ray diffraction
Resolution1.81 - 2.05 Å
Structure data

PDB-5mmn:
E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5mmo:
E. coli DNA Gyrase B 24 kDa ATPase domain in complex with [3-(3-ethyl-ureido)-5-(pyridin-4-yl)-isoquinolin-8-yl-methyl]-carbamic acid prop-2-ynyl ester
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5mmp:
E. coli DNA Gyrase B 24 kDa ATPase domain in complex with 1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)-isoquinolin-3-yl]-urea
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-O54:
1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea

ChemComp-HOH:
WATER

ChemComp-9JG:
prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate

ChemComp-PO4:
PHOSPHATE ION

ChemComp-G3Z:
1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

Source
  • escherichia coli o157:h7 (bacteria)
KeywordsISOMERASE / Inhibitor / 009

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