Previous results have shown that low concentrations of the IL cholinium lysinate ([Ch][Lys]) in water is very effective for biomass pretreatment. However, this IL has not been shown to be biocompatible with the lignolytic enzyme laccase. Recently, we have shown that a mesophilic plant laccase has increased activity in [Ch][Lys]. Therefore, we sought to better understand how this IL increased the plant laccase activity. First, a three-dimensional model of the laccase was constructed by threading modelling with I-TASSER server using as structural template the Cucurbita pepo ascorbate oxidase. The substrate, 3,6-dimethoxyphenol (DMP), was modelled in the enzyme active site and this complex was used to perform molecular docking of the IL on the surface of the plant laccase enabling to identify potential IL binding sites. These docking experiments suggest the IL, which is positively charged at the optimal pH for laccase activity, binds to negatively charged regions on the laccase surface. The best poses for each of the lowest and most populated binding modes of IL were then selected to perform MD simulations in 0, 2, and 4% [Ch][Lys]. The overall structure of the laccase is not altered by presence of IL, however binding of DMP substrate during the simulation is greatly affected by the presence of the IL. Two favorable DMP binding regions were identified: a small region located 6-7 Å from the catalytic copper and a large binding site situated 10-15 Å from the copper.

Understanding beneficial laccase-ionic liquid interactions with in vitro and in silico techniques

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.