The AlphaFold set contains computationally generated structures for metalloproteins that were used to test MAHOMES II's enzyme/non-enzyme predictive performance (Feehan et al. 2023). README.md - Detailed description of AlphaFold set generation. AF-...-model_v2.pdb - Files with the 3D atomic coordinates of a metalloprotein. MAHOMES-II_AlphaFold_set_site_data.csv - Contains the data used during the generation of the AlphaFold set for the final sites. Columns are - Entry: The UniProt accession number of the protein with the bound metal site. - struc_id: The structures AlphaFold DB name (Febuary 2022) and the name of the file in this directory with added metal site. - metal_resName: The two letter PDB residue abbreviation for the site's metal - metal_seqID: The residue index number for the added metal ion. - Enzyme: The enzyme (True) or non-enzyme (False) label. - Entry name: UniProt entry name. - Protein names: The UniProt provided metalloprotein name(s). - Number of homologs with solved structures (PDB): Number of protein sequences in the PDB (May 21, 2020) with an E-value < 1. - Number of homologs in MAHOMES II dataset and T-metal-sites10: Number of protein sequences used to train and evaluate MAHOMES II with an E-value < 1 (0 for all entries). - Metal binding note: UniProt metal binding note that includes information covering the metal’s identity and catalytic flag. - Metal coordinating residue seqIDs: The sequence indices for the metal coordinating residues included in the UniProt’s metal binding section.

Removed code for license reasons, but it is available on the MAHOMES II GitHub