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. 2021 Aug 25;26(17):5151. doi: 10.3390/molecules26175151

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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 (https://creativecommons.org/licenses/by/4.0/).

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(A) Overlay of HDAC2 crystal structures (PDB ID: 7KBG/red and 4LY1/green) of classic and non-classic benzamide derivatives 1 and 23 with a clipped gray surface and the zinc ion as a gray sphere. (B) Visualization of residues in proximity to the foot pocket. Notably, classic and non-classic benzamides exhibit similar binding modes with no major distortion of residues within the foot pocket. Contrarily, methylated derivatives seem to adopt a distorted conformation by inducing rotameric changes (not shown). (C) The 2D ligand interactions of in (A) overlaid crystal structures with PDB IDs 7KBG and 4LY1, respectively.