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• W2324962370 startingPage "19474" @default.
• W2324962370 abstract "Glycosylation of cellobiose hydrolase I (CBHI), is a key step in the processing and degradation of cellulose. Here the pathways and barriers of the reaction are explored using the free energy from adaptive reaction coordinate forces (FEARCF) reaction dynamics method coupled with SCC-DFTB/MM. In many respects CBHI follows the expected general GH7 family mechanism that involves the Glu-X-Asp-X-X-Glu motif. However, critical electronic and conformational details, previously not known, were discovered through our computations. The central feature that ensures the success of the glycosylation reaction are the Glu212 nucleophile’s hydrogen bond to the hydroxyl on C2, of the glucose in the −1 position of the cellulosic strand. This Glu212 function restricts the C2 hydroxyl in such a way as to favor the formation of the 4E ring pucker of the −1 position glucose. A frontier molecular orbital analysis of the structures along the reaction surface proves the existence of an oxocarbenium ion, which has both transition state and intermediate character. The transition state structure is able to descend down the glycosylation pathway through the critical combination of Asp214 (HOMO), ring oxygen (LUMO), and Glu212 (HOMO), anomeric carbon (LUMO) interactions. Using the fully converged FEARCF SCC-DFTB/MM reaction surface, we find a barrier of 17.48 kcal/mol separating bound cellulose chain from the glycosylated CBHI. Taking recrossing into account gives kcat = 0.415 s–1 for cellobiohydrolase glycosylation." @default.
• W2324962370 created "2016-06-24" @default.
• W2324962370 creator A5006872896 @default.
• W2324962370 creator A5064657139 @default.
• W2324962370 creator A5087764384 @default.
• W2324962370 date "2011-11-09" @default.
• W2324962370 modified "2023-09-25" @default.
• W2324962370 title "Molecular Details from Computational Reaction Dynamics for the Cellobiohydrolase I Glycosylation Reaction" @default.
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• W2324962370 doi "https://doi.org/10.1021/ja206842j" @default.
• W2324962370 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22007863" @default.
• W2324962370 hasPublicationYear "2011" @default.
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