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Structure paper

TitleVirtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Journal, issue, pagesSci Rep, Vol. 10, Page 12763-12763, Year 2020
Publish dateNov 15, 2019 (structure data deposition date)
AuthorsSpyrakis, F. / Santucci, M. / Maso, L. / Cross, S. / Gianquinto, E. / Sannio, F. / Verdirosa, F. / De Luca, F. / Docquier, J.D. / Cendron, L. ...Spyrakis, F. / Santucci, M. / Maso, L. / Cross, S. / Gianquinto, E. / Sannio, F. / Verdirosa, F. / De Luca, F. / Docquier, J.D. / Cendron, L. / Tondi, D. / Venturelli, A. / Cruciani, G. / Costi, M.P.
External linksSci Rep / PubMed:32728062
MethodsX-ray diffraction
Resolution1.33 - 1.6 Å
Structure data

PDB-6tgd:
Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-6tgi:
Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-N8Q:
4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione

ChemComp-HOH:
WATER

ChemComp-FMT:
FORMIC ACID

ChemComp-N8Z:
5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE / New Delhi metallo-beta-lactamase

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