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. 2022 Jan 11;23(2):771. doi: 10.3390/ijms23020771

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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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Graphical representation of one of the best-scored conformations of selamectin (thick tube representation, color by element + cyan carbons) within the DprE1 binding site (thick tube representation, left panel). For the sake of clarity, only a few amino acids are shown. Lys418, Tyr60, Arg325, Leu275, and Tyr297 (from left to right in the pictures) are represented by thick tubes. Hydrogen bonds that involve Arg325 (and the oxime nitrogen atom of selamectin) and Tyr297 (and the methoxy oxygen atom of selamectin) are shown by dashed black lines. The right panel shows the overall view of the selamectin/DprE1 docked complex.