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Structure paper

TitleInhibition of Acinetobacter-Derived Cephalosporinase: Exploring the Carboxylate Recognition Site Using Novel beta-Lactamase Inhibitors.
Journal, issue, pagesACS Infect Dis, Vol. 4, Page 337-348, Year 2018
Publish dateJun 1, 2017 (structure data deposition date)
AuthorsCaselli, E. / Romagnoli, C. / Powers, R.A. / Taracila, M.A. / Bouza, A.A. / Swanson, H.C. / Smolen, K.A. / Fini, F. / Wallar, B.J. / Bonomo, R.A. / Prati, F.
External linksACS Infect Dis / PubMed:29144725
MethodsX-ray diffraction
Resolution1.88 - 1.95 Å
Structure data

PDB-5w12:
ADC-7 in complex with boronic acid transition state inhibitor EC04
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-5w13:
ADC-7 in complex with boronic acid transition state inhibitor SM23
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5w14:
ADC-7 in complex with boronic acid transition state inhibitor S03043
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

Chemicals

ChemComp-9TG:
3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid

ChemComp-HOH:
WATER

ChemComp-SM2:
(1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID

ChemComp-9TJ:
3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid

Source
  • acinetobacter baumannii (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / inhibitor / Beta-lactamase / BATSI / EC04 / HYDROLASE-HYDROLASE INHIBITOR complex / ADC-7

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