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Structure paper

TitleStructure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Journal, issue, pagesPharmaceuticals, Vol. 16, Year 2023
Publish dateSep 12, 2022 (structure data deposition date)
AuthorsBersani, M. / Failla, M. / Vascon, F. / Gianquinto, E. / Bertarini, L. / Baroni, M. / Cruciani, G. / Verdirosa, F. / Sannio, F. / Docquier, J.D. ...Bersani, M. / Failla, M. / Vascon, F. / Gianquinto, E. / Bertarini, L. / Baroni, M. / Cruciani, G. / Verdirosa, F. / Sannio, F. / Docquier, J.D. / Cendron, L. / Spyrakis, F. / Lazzarato, L. / Tondi, D.
External linksPharmaceuticals / PubMed:38139809
MethodsX-ray diffraction
Resolution1.6 - 1.78 Å
Structure data

PDB-8b1w:
NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8b1z:
NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-8b20:
NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CA:
Unknown entry

ChemComp-OQU:
4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-ORL:
3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

ChemComp-OQK:
2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE / Beta-lactamase / Antibiotic resistance / Beta-lactamase inhibitor

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