Analysis of Glycosidase-Catalyzed Transglycosylation Reaction Using Probabilistic Model

General mechanism of transglycosylation reaction by glycosidases contains branched paths to form and destroy the glycosylated intermediate. The probabilistic model was applied for the simulation and analysis of the transglycosylation mechanism. The model is composed of a single enzyme molecule and finite amounts of substrates and water molecules mimicking the possible smallest enzyme-catalyzed reaction system in a microcompartment. Using random numbers and probabilities, progress of distribution of reactants and products can be simulated and predicted with minimum adjustable parameters. Experimental data of β-xylosidase and β-glucosidase reactions were quantitatively analyzed with the simple scheme. Since the algorithm and simulation procedures are simple, the model is applicable to related complicated enzyme mechanisms containing many branched reaction paths.