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Structure paper

TitleN-Hydroxyformamide LpxC inhibitors, their in vivo efficacy in a mouse Escherichia coli infection model, and their safety in a rat hemodynamic assay.
Journal, issue, pagesBioorg. Med. Chem., Vol. 28, Page 115826-115826, Year 2020
Publish dateSep 28, 2020 (structure data deposition date)
AuthorsFuruya, T. / Shapiro, A.B. / Comita-Prevoir, J. / Kuenstner, E.J. / Zhang, J. / Ribe, S.D. / Chen, A. / Hines, D. / Moussa, S.H. / Carter, N.M. ...Furuya, T. / Shapiro, A.B. / Comita-Prevoir, J. / Kuenstner, E.J. / Zhang, J. / Ribe, S.D. / Chen, A. / Hines, D. / Moussa, S.H. / Carter, N.M. / Sylvester, M.A. / Romero, J.A.C. / Vega, C.V. / Sacco, M.D. / Chen, Y. / O'Donnell, J.P. / Durand-Reville, T.F. / Miller, A.A. / Tommasi, R.A.
External linksBioorg. Med. Chem. / PubMed:33160146
MethodsX-ray diffraction
Resolution1.9 - 2 Å
Structure data

PDB-7k99:
Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor 19
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7k9a:
Crystal Structure of P. aeruginosa LpxC with N-Hydroxyformamide inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-W4M:
(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol

ChemComp-SO4:
SULFATE ION

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-W4P:
N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

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

ChemComp-W8P:
N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide

Source
  • pseudomonas aeruginosa (strain atcc 15692 / dsm 22644 / cip 104116 / jcm 14847 / lmg 12228 / 1c / prs 101 / pao1) (bacteria)
KeywordsHYDROLASE / LpxC

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