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TitleLead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation.
Journal, issue, pagesAcs Omega, Vol. 5, Page 10145-10159, Year 2020
Publish dateSep 25, 2019 (structure data deposition date)
AuthorsUshiyama, F. / Amada, H. / Takeuchi, T. / Tanaka-Yamamoto, N. / Kanazawa, H. / Nakano, K. / Mima, M. / Masuko, A. / Takata, I. / Hitaka, K. ...Ushiyama, F. / Amada, H. / Takeuchi, T. / Tanaka-Yamamoto, N. / Kanazawa, H. / Nakano, K. / Mima, M. / Masuko, A. / Takata, I. / Hitaka, K. / Iwamoto, K. / Sugiyama, H. / Ohtake, N.
External linksAcs Omega / PubMed:32391502
MethodsX-ray diffraction
Resolution2 - 2.6 Å
Structure data

PDB-6kzv:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6kzx:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6kzz:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6l01:
Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-E0F:
~{N}-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-2-oxidanylidene-1~{H}-quinoline-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-E0L:
3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

ChemComp-E0R:
4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid

ChemComp-E0U:
2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid

Source
  • escherichia coli (E. coli)
KeywordsISOMERASE / Inhibitor / Complex / Topoisomerase / Escherichia coli

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