Imipenem hydrolysis by the L1 and the NDM-1 metallo-beta-lactamases: QM/MM structures of the stationary points

Stationary points (transition states and minima) for the hydrolysis reactions of the imipenem in the active sites of the L1 and NDM-1 metallo-beta-lactamases. The reactions occure in three elementary steps each. For the NDM-1 there are two compeeting pathways leading to the different products. Enamine and imine forms of the hydrolyzed imipenem may form and those are marked with "N" and "C", respectively, according to the atom being protonated at the last step. Structures are calculated at the QM(PBE0-D3/6-31G**)/MM(AMBER) level.