Amino acid environment affinity model based on graph attention network.

Proteins are engines involved in almost all functions of life. They have specific spatial structures formed by twisting and folding of one or more polypeptide chains composed of amino acids. Protein sites are protein structure microenvironments that can be identified by three-dimensional locations and local neighborhoods in which the structure or function exists. Understanding the amino acid environment affinity is essential for additional protein structural or functional studies, such as mutation analysis and functional site detection. In this study, an amino acid environment affinity model based on the graph attention network was developed. Initially, we constructed a protein graph according to the distance between amino acid pairs. Then, we extracted a set of structural features for each node. Finally, the protein graph and the associated node feature set were set to input the graph attention network model and to obtain the amino acid affinities. Numerical results show that our proposed method significantly outperforms a recent 3DCNN-based method by almost 30%.