Fig. 4: QM/MM free energy profile for two-step hydrolyzed of the acarbose hydrolysis reaction by Apg.
From: Molecular insights of acarbose metabolization catalyzed by acarbose-preferred glucosidase
A In the QM/MM calculations of acarbose hydrolyzed into M1, representative snapshots of the reactant (Michaelis complex, acarbose with Apg, ES), glycosyl-enzyme intermediate state (IC1) and product (M1 with Apg, EP1) states of the catalytic itinerary. B In the QM/MM calculations of M1 hydrolyzed into M2, representative snapshots of the reactant (Michaelis complex, M1 with Apg, EP1ˈ), glycosyl-enzyme intermediate state (IC2) and product (M2 with Apg, EP2) states of the catalytic itinerary. C The catalytic mechanism of acarbose with Apg by schematic drawings. The unit of energy is kcal/mol. The unit of distance involved in the 3D structure diagram is Å.
