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TitleOptimization of 1,2,4-Triazole-3-thiones toward Broad-Spectrum Metallo-beta-lactamase Inhibitors Showing Potent Synergistic Activity on VIM- and NDM-1-Producing Clinical Isolates.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 16392-16419, Year 2022
Publish dateJun 13, 2022 (structure data deposition date)
AuthorsLegru, A. / Verdirosa, F. / Vo-Hoang, Y. / Tassone, G. / Vascon, F. / Thomas, C.A. / Sannio, F. / Corsica, G. / Benvenuti, M. / Feller, G. ...Legru, A. / Verdirosa, F. / Vo-Hoang, Y. / Tassone, G. / Vascon, F. / Thomas, C.A. / Sannio, F. / Corsica, G. / Benvenuti, M. / Feller, G. / Coulon, R. / Marcoccia, F. / Devente, S.R. / Bouajila, E. / Piveteau, C. / Leroux, F. / Deprez-Poulain, R. / Deprez, B. / Licznar-Fajardo, P. / Crowder, M.W. / Cendron, L. / Pozzi, C. / Mangani, S. / Docquier, J.D. / Hernandez, J.F. / Gavara, L.
External linksJ. Med. Chem. / PubMed:36450011
MethodsX-ray diffraction
Resolution1.5 - 1.98 Å
Structure data

PDB-8a4m:
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061)
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-8a76:
Metallo-beta-lactamase NDM-1 in complex with 1,2,4-Triazole-3-thione compound 26
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-L2R:
(2~{S})-2-[bis(1~{H}-imidazol-4-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

ChemComp-HOH:
WATER

ChemComp-CA:
Unknown entry

ChemComp-L82:
(2~{S})-2-[bis(pyridin-2-ylmethyl)amino]-5-(3-phenyl-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl)pentanoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

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

Source
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE / metallo-beta-Lactamase / VIM-2 / triazole-thione / inhibitor / zinc

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