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Structure paper

TitleDiscovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Journal, issue, pagesPharmaceuticals, Vol. 14, Year 2021
Publish dateNov 3, 2020 (structure data deposition date)
AuthorsGarofalo, B. / Prati, F. / Buonfiglio, R. / Coletta, I. / D'Atanasio, N. / Molteni, A. / Carettoni, D. / Wanke, V. / Pochetti, G. / Montanari, R. ...Garofalo, B. / Prati, F. / Buonfiglio, R. / Coletta, I. / D'Atanasio, N. / Molteni, A. / Carettoni, D. / Wanke, V. / Pochetti, G. / Montanari, R. / Capelli, D. / Milanese, C. / Di Giorgio, F.P. / Ombrato, R.
External linksPharmaceuticals / PubMed:34202402
MethodsX-ray diffraction
Resolution1.65 - 2.05 Å
Structure data

PDB-7aux:
Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7aw5:
Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-LKW:
6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-LKH:
4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Source
  • klebsiella pneumoniae (bacteria)
KeywordsHYDROLASE / Class D beta-lactamase / OXA-48 / antibiotic / dimer

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