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Structure paper

TitleDual mechanism of the OXA-23 carbapenemase inhibition by the carbapenem NA-1-157.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 69, Page e0091825-e0091825, Year 2025
Publish dateMar 17, 2025 (structure data deposition date)
AuthorsToth, M. / Stewart, N.K. / Quan, P. / Khan, M.M.K. / Cox, J. / Buynak, J.D. / Smith, C.A. / Vakulenko, S.B.
External linksAntimicrob. Agents Chemother. / PubMed:40833279
MethodsX-ray diffraction
Resolution1.4 - 1.8 Å
Structure data

PDB-9nsw:
apo-OXA-23, pH 7.5
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-9nsx:
OXA-23-NA-1-157, 3 minute soak
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-9nsy:
OXA-23-NA-1-157, 4 minute soak
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-9nsz:
OXA-23-NA-1-157, 6 minute soak
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-9nt0:
OXA-23-meropenem, pH 7.5
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-Y33:
(5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MER:
(4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d / antibiotic*YM

Source
  • acinetobacter baumannii (bacteria)
KeywordsHYDROLASE / OXA / antibiotic resistance / inhibitor / meropenem / NA-1-157

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