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. 2020 Jul 31;22(3):bbaa150. doi: 10.1093/bib/bbaa150

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© The Author(s) 2020. Published by Oxford University Press.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Principles of tools for the prediction of protein interaction hotspots. (A) Residues forming interface (gold and pink sticks) of target protein chains (green and cyan cartoon) are analyzed to identify interaction hotspots (gold and pink sticks in the zoomed-in region). (B) Transport tunnels (blue, red and green objects) leading from the buried cavity of a target protein to the bulk solvent are delineated and explored by molecular docking of ligand to find protein residues that significantly contribute to the energy barrier of the ligand transport through the tunnel.