Data for Hackett et al. Investigating Enzyme Function by Geometric Matching of Catalytic Motifs

Enzyme Motif Miner was validated on a set of non-redundant structures sharing at most 40% sequence identity from the Protein Data Bank. Annotations of catalyitc activity were derived from the Mechanism and Catalytic Site Atlas. Selectivity was assessed across pairwise distance parameters varying between 0.7 Å and 2.0 Å. We also used this dataset for investigating possible cases of divergence or convergence. Analyses on two datasets of predicted protein structures were carried out: Alphafold2 predictions of the Swiss-Prot reviewed human proteome Novel protein folds in the CATH database as identified in the encyclopedia of domains (TED) from the entire AlphafoldDB