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TitleAn Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase.
Journal, issue, pagesOrg Chem Front, Vol. 6, Page 1749-1756, Year 2019
Publish dateApr 23, 2019 (structure data deposition date)
AuthorsDeFrees, K. / Kemp, M.T. / ElHilali-Pollard, X. / Zhang, X. / Mohamed, A. / Chen, Y. / Renslo, A.R.
External linksOrg Chem Front / PubMed:32774871
MethodsX-ray diffraction
Resolution1.236 - 1.499 Å
Structure data

PDB-6ooe:
CTX-M-27 Beta Lactamase with Compound 20
Method: X-RAY DIFFRACTION / Resolution: 1.26 Å

PDB-6oof:
CTX-M-14 Beta Lactamase with Compound 20
Method: X-RAY DIFFRACTION / Resolution: 1.236 Å

PDB-6ooh:
CTX-M-27 Beta Lactamase with Compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.499 Å

PDB-6ooj:
CTX-M-14 Beta Lactamase with Compound 14
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6ook:
CTX-M-14 Beta Lactamase with Compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-R6Z:
3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

ChemComp-HOH:
WATER

ChemComp-J1X:
3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

ChemComp-MZV:
3-(pyridin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide

ChemComp-PO4:
PHOSPHATE ION

Source
  • escherichia coli (E. coli)
KeywordsHYDROLASE/INHIBITOR / Beta-Lactamase / ESBL / Non covalent complex / HYDROLASE / HYDROLASE-INHIBITOR complex

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