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. 2022 May 9;9:860246. doi: 10.3389/fmolb.2022.860246

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Copyright © 2022 Koniuszewski, Vogel, Bampali, Fabjan, Seidel, Scholze, Schmiedhofer, Langer and Ernst.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Computational docking into candidate binding sites for Δ⁹-THC. (A) Consensus binding mode for site 5 in the GlyR α3 subunit from 5VDI which is also present in the GABA_AR α6 docking in panel (D). (B) The highest ranked consensus scored representative binding mode from the docking into site 3 from 7EKT with Δ⁹-THC in blue superposed with PNU-120596 in pink. (C) All three sites of interest displayed on a representative ribbon structure with GlyR α3 Ser307 indicated by a yellow segment on TM3. (D) Docking result of Δ⁹-THC into site 5 of a GABA_AR α6 homology model. (E) Representative binding mode from the docking into 5OSB superposed with THDOC in pink.