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. 2021 Apr 23;26(9):2456. doi: 10.3390/molecules26092456

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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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The molecular switch formed by residues V110^MPR-T377^7.33-K373^7.29 as an important element of the allosteric modulation. (A) In CBD-THC simulations the switch exists predominantly in the configuration where a hydrogen bond V110^MPR-T377^7.33 (side chain-main chain) is formed; (B) in THC-only simulations the hydrogen bond of side chain of T377^7.33 is much more often formed within the same helix VII to K373^7.29 (side chain-main chain).