QM/MM Studies of Monozinc β-Lactamase CphA Suggest That the Crystal Structure of an Enzyme−Intermediate Complex Represents a Minor Pathway

QM/MM studies of the hydrolysis of a β-lactam antibiotic molecule (biapenem) catalyzed by a monozinc β-lactamase (CphA) have revealed the complete reaction mechanism and shown that an experimentally determined enzyme−intermediate complex is a stable intermediate or product in a minor pathway.