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TitleDecarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Journal, issue, pagesAcs Infect Dis., Vol. 10, Page 4347-4359, Year 2024
Publish dateAug 16, 2024 (structure data deposition date)
AuthorsToth, M. / Stewart, N.K. / Maggiolo, A.O. / Quan, P. / Khan, M.M.K. / Buynak, J.D. / Smith, C.A. / Vakulenko, S.B.
External linksAcs Infect Dis. / PubMed:39601221
MethodsX-ray diffraction
Resolution1.9 - 2.15 Å
Structure data

PDB-9d78:
Apo-OXA-58 carbapenemase
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-9d79:
OXA-58-NA-1-157 1.5 min complex
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-9d7a:
OXA-58-NA-1-157 5 min complex
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-9d7b:
OXA-58-NA-1-157 7.5 min complex
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-9d7c:
OXA-58-NA-1-157 10 min complex
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-9d7d:
OXA-58-NA-1-157 20 min complex
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-9d8c:
OXA-58-NA-1-157 2.5 hour complex
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

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-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-CO2:
CARBON DIOXIDE

Source
  • acinetobacter baumannii (bacteria)
KeywordsHYDROLASE/INHIBITOR / beta-lactamase / carbapenemase / antibiotic resistance / apo structure / carboxylated lysine / HYDROLASE / HYDROLASE-INHIBITOR complex / inhibitor

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