Acyl-enzyme dynamics, tautomerisation and hydration regulate turnover of carbapenem antibiotics by the OXA-48 β-lactamase
This study combines X-ray crystallography and molecular dynamics simulations to reveal that the turnover of carbapenem antibiotics by OXA-48 -lactamase is regulated by a complex interplay of acyl-enzyme tautomerisation, conformational dynamics, and hydration, with the OXA-519 variant showing enhanced hydrolytic potential due to a single active-site substitution.