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- W2012504491 abstract "An ONIOM study is performed to illustrate the mechanism of Trichoderma reesei Cel7B catalyzed p-nitrophenyl lactoside hydrolysis. In both the glycosylation and deglycosylation steps, the reaction proceeds in a concerted way, meaning the nucleophilic attack and the glycosidic bond cleavage occur simultaneously. The glycosylation step is rate limiting with a barrier of 18.9 kcal/mol, comparable to the experimental value derived from the kcat measured in this work. The function of four residues R108, Y146, Y170, and D172, which form a hydrogen-bond network involving the substrate, is studied by conservative mutations. The mutants, including R108K, Y146F, Y170F, and D172N, decrease the enzyme activity by about 150-8000-fold. Molecular dynamics simulations show that the mutations disrupt the hydrogen-bond network, cause the substrate to deviate from active binding and hinder either the proton transfer from E201 to O4(+1) or the nucleophilic attack from E196 to C1(-1)." @default.
- W2012504491 created "2016-06-24" @default.
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- W2012504491 date "2013-07-16" @default.
- W2012504491 modified "2023-10-18" @default.
- W2012504491 title "A Mechanistic Study of Trichoderma reesei Cel7B Catalyzed Glycosidic Bond Cleavage" @default.
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- W2012504491 doi "https://doi.org/10.1021/jp403999s" @default.
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