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. 2023 Mar 12;28(6):2583. doi: 10.3390/molecules28062583

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© 2023 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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Free energy landscapes and structural information: (A,C,E) free energy landscapes of the 67B, 67C, and 69G-bound BRD9, respectively; (B,D,F) structural superimpositions of 67B, 67C, and 69G complexed with BRD9 situated at various energetic valleys, respectively. BRD9 and three inhibitors, 67B, 67C, and 69G, are depicted in cartoon and stick forms, respectively. The symbols V1, V2, V3, and V4 are labeled as the bottom of energy valleys. The L1, L2, L3 and L4 are used to the regions with obvious changes of structural flexibility.