Uncovering hidden catalysis through the systematic discovery of synthetic-inspired active sites in natural proteomes - Supplementary Data

This repository contains the processed data and analysis workflow associated with PELE simulations performed to evaluate substrate binding and catalytically compatible configurations in EfeO and seven selected homologs in complex with the PT3 substrate. The deposited files include processed PELE simulation data together with the structural and configuration files associated with the calculations. The processed data contain energetic and distance descriptors of the sampled poses, including binding and total energies. Catalytically compatible poses were identified based on the geometry of the Ser–His–acid catalytic triad and the distance between the catalytic serine and the substrate. A Jupyter notebook containing the analysis workflow used to process the deposited PELE data, identify catalytically compatible configurations, generate summary statistics, and reproduce the PELE-derived analyses reported in the associated manuscript is also provided.