TY - DATA T1 - Data underlying the chapter Mechanistic insights in Lactobacillus brevis alcohol dehydrogenase: stability and active site role of Ser143 and Tyr156 PY - 2024/08/02 AU - Ewald Jongkind AU - Wouter Kools AU - Monika Pareek AU - Lynn Kamerlin AU - Caroline Paul UR - DO - 10.4121/af778919-5f7a-4b39-ae6d-92b563d44063.v1 KW - ketoreduction KW - enzyme mechanism KW - molecular dynamics KW - reductive amination KW - imine reduction N2 -

This dataset contains data collected during experiments at Delft University of Technology, as chapter of the dissertation written by Ewald Jongkind. The aim of this work was to engineer an alcohol dehydrogenase from Lactobacillus brevis (LbADH), to enable reductive amination with this enzyme. Method consisted of docking studies of energy-minimized mutant enzymes designed with FuncLib, purifying these enzymes and screening the mutant enzymes for reductive amination. Dataset includes output files from the algorithm FuncLib, DNA sequences of the single mutant LbADHs, SDS-PAGEs showing the purification of all enzymes and the reaction screenings and activites of the enzymes, determined by UV-VIS, calculated in Excel. Dataset includes a draft Supporting information accompanied with the raw data used for this work.

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