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. 2021 Jan 12;22(2):711. doi: 10.3390/ijms22020711

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© 2021 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 (http://creativecommons.org/licenses/by/4.0/).

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Molecular modeling of PsLYK9-ECD binding with CO5. (A) Binding site 1: This figure shows the computed bonds between PsLYK9-ECD and CO5 at site 1. CO5 binds PsLYK9-ECD at site 1 along the groove above the LysM3 domain and partly in the cavity between LysM1 and LysM3. (B) Binding site 2: The figure shows the complex-forming bonds at site 2 for a pose with the best score. The complex at site 2 is formed by the protein and the ligand above the groove in the LysM2 and in the cavity between the LysM1 and LysM2 domains. Ligand is attached outwardly at site 2; thus, CO5 is exposed to the solvent more than at site 1.