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Title1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Journal, issue, pagesAcs Infect Dis., Vol. 6, Page 1965-1975, Year 2020
Publish dateAug 12, 2019 (structure data deposition date)
AuthorsCaselli, E. / Fini, F. / Introvigne, M.L. / Stucchi, M. / Taracila, M.A. / Fish, E.R. / Smolen, K.A. / Rather, P.N. / Powers, R.A. / Wallar, B.J. ...Caselli, E. / Fini, F. / Introvigne, M.L. / Stucchi, M. / Taracila, M.A. / Fish, E.R. / Smolen, K.A. / Rather, P.N. / Powers, R.A. / Wallar, B.J. / Bonomo, R.A. / Prati, F.
External linksAcs Infect Dis. / PubMed:32502340
MethodsX-ray diffraction
Resolution1.744 - 2.04 Å
Structure data

PDB-6tzf:
ADC-7 in complex with boronic acid transition state inhibitor S17079
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-6tzg:
ADC-7 in complex with boronic acid transition state inhibitor S17083
Method: X-RAY DIFFRACTION / Resolution: 1.816 Å

PDB-6tzh:
ADC-7 in complex with boronic acid transition state inhibitor S06015
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-6tzi:
ADC-7 in complex with boronic acid transition state inhibitor PFC_001
Method: X-RAY DIFFRACTION / Resolution: 1.744 Å

PDB-6tzj:
ADC-7 in complex with boronic acid transition state inhibitor ME_096
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-KAS:
3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

ChemComp-HOH:
WATER

ChemComp-PKY:
[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

ChemComp-ERF:
phosphonooxy-[(4-thiophen-3-yl-1,2,3-triazol-1-yl)methyl]borinic acid

ChemComp-GLY:
GLYCINE

ChemComp-PO4:
PHOSPHATE ION

ChemComp-P1K:
phosphonooxy-[[4-[[2,2,2-tris(fluoranyl)ethylsulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl]borinic acid

ChemComp-PKV:
[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

Source
  • acinetobacter baumannii (bacteria)
KeywordsHYDROLASE / inhibitor / Beta-lactamase / BATSI / ADC-7

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