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. 2022 Jan 16;27(2):554. doi: 10.3390/molecules27020554

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Binding conformation and chemical interaction network of top 1 and top 2 compounds within the binding pocket of unbounded and bounded Ggp with the Ephrin-B2 receptor. (A) Docked complex of unbounded Ggp with the top 1 (Green) and top 2 (Blue) inhibitors, (B) Interaction map of top inhibitor with the active residues of unbounded Ggp, (C) Interaction map of the top 2 inhibitor with the active residues of unbounded Ggp, (D) Docked complex of bounded Ggp with the top 1 (Red) and top 2 (Black) inhibitors, (E) Interaction map of the top inhibitor with the active residues of bounded Ggp, (F) Interaction map of the top 2 inhibitor with the active residues of bounded Ggp. The coordinates of the complexes are shown in Supplementary Materials.