PDBsum entry 6tzh

Hydrolase

PDB id: 6tzh

Contents

Protein chains

354 a.a.

Ligands

ERF ×4

GLY ×5

PO4

Waters ×238

References listed in PDB file

Key reference

• Title: 1,2,3-Triazolylmethaneboronate: a structure activity relationship study of a class of β-Lactamase inhibitors against acinetobacter baumannii cephalosporinase.
• Authors: E.Caselli, F.Fini, M.L.Introvigne, M.Stucchi, M.A.Taracila, E.R.Fish, K.A.Smolen, P.N.Rather, R.A.Powers, B.J.Wallar, R.A.Bonomo, F.Prati.
• Ref.: ACS Infect Dis, 2020, 6, 1965-1975. [DOI no: 10.1021/acsinfecdis.0c00254]
• PubMed id: 32502340

Abstract

Boronic acid transition state inhibitors (BATSIs) are known reversible covalent inhibitors of serine β-lactamases. The selectivity and high potency of specific BATSIs bearing an amide side chain mimicking the β-lactam's amide side chain are an established and recognized synthetic strategy. Herein, we describe a new class of BATSIs where the amide group is replaced by a bioisostere triazole; these compounds were designed as molecular probes. To this end, a library of 26 α-triazolylmethaneboronic acids was synthesized and tested against the clinically concerning Acinetobacter-derived cephalosporinase, ADC-7. In steady state analyses, these compounds demonstrated K