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

Zenodo (CERN European Organization for Nuclear Research)

Abstract

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

Authors 6

1. Raymund Elwin Hackett Aachen

   Leiden University Medical Center · European Molecular Biology Laboratory · European Molecular Biology Laboratory

   Affiliation as printed

   Leiden University Medical Center

   European Molecular Biology Laboratory

2. Ioannis G. Riziotis

   GlaxoSmithKline (United Kingdom) · The Francis Crick Institute

   Affiliation as printed

   The Francis Crick Institute

   GlaxoSmithKline (United Kingdom)

3. Martin F. Larralde Aachen

   Leiden University Medical Center

   Affiliation as printed

   Leiden University Medical Center

4. António Ribeiro

   Universidade do Porto

   Affiliation as printed

   Universidade do Porto

5. Georg Zeller Aachen

   Leiden University Medical Center

   Affiliation as printed

   Leiden University Medical Center

6. J. Thornton

   European Bioinformatics Institute · European Molecular Biology Laboratory · European Molecular Biology Laboratory · European Molecular Biology Laboratory · European Molecular Biology Laboratory

   Affiliation as printed

   European Bioinformatics Institute, European Molecular Biology Laboratory