Investigation of the rescue mechanism catalyzed by a nucleophile mutant of rice BGlu1
Substrates can be docked into the pocket of E386G mutant. The rescue mechanism is a concerted process with a calculated energy barrier of 22.6kcal/mol. The low barrier suggests that anionic formate might be a good nucleophile. The external nucleophile has little steric hindrance with pocket residues.
rescue mechanism e386g mutant anionic formate ?-glucosidase anomeric carbon quantum mechanical/molecular mechanical (qm/mm)