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. 2022 Mar 8;23(6):2908. doi: 10.3390/ijms23062908

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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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Y021-2376 blocks HIV-1 IN binding to Ku70. (A) Distribution of relative SASA S69 + I72 + S73 + I76 calculated for complexes of the Ku heterodimer with top 31 investigated compounds. White dots correspond to the median of the distributions. (B) The effect of 100 μM compounds on the Ku70/IN complex formation. (C) Fluorescent pull-down assay analysis of the interaction of His6-Ku70-tRFP (200 nM) and GST-mCer-IN (200 nM) in the presence of an increasing concentration of Y021-2376. (D) Chemical structure of the most active compound Y021-2376 (top panel) and probable inhibitor position in the Ku70/Ku80 heterodimer (bottom panel). Ku70 residues involved in HIV-1 IN binding are pink. Ku70 surface is colored in dark gray and Ku80 in light gray.