HProteome-BSite: predicted binding sites and ligands in human 3D proteome.

Abstract

Atomic-level knowledge of protein-ligand interactions allows a detailed understanding of protein functions and provides critical clues to discovering molecules regulating the functions. While recent innovative deep learning methods for protein structure prediction dramatically increased the structural coverage of the human proteome, molecular interactions remain largely unknown. A new database, HProteome-BSite, provides predictions of binding sites and ligands in the enlarged 3D human proteome. The model structures for human proteins from the AlphaFold Protein Structure Database were processed to structural domains of high confidence to maximize the coverage and reliability of interaction prediction. For ligand binding site prediction, an updated version of a template-based method GalaxySite was used. A high-level performance of the updated GalaxySite was confirmed. HProteome-BSite covers 80.74% of the UniProt entries in the AlphaFold human 3D proteome. Predicted binding sites and binding poses of potential ligands are provided for effective applications to further functional studies and drug discovery. The HProteome-BSite database is available at https://galaxy.seoklab.org/hproteome-bsite/database and is free and open to all users.