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. 2021 Aug 5;2:e9. doi: 10.1017/qrd.2021.7

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© The Author(s) 2021

This is an Open Access article, distributed under the terms of the Creative Commons Attribution licence (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted re-use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Fig. 4. — Gi protein binds the human κOR and δOR by forming ionic anchors to ICL1, ICL2 and the cytoplasmic end of TM6. (A) Structure of the human κOR–Gi protein-MP1104 obtained from MD simulation. (B) MP1104 binding pocket, where the salt bridge between D138^3.32 and MP1104 (the protonated N atom) holds MP1104 in tight contact with the human κOR. (C) The ionic anchor from the Gβ subunit to the ICL1. (D) The salt bridge anchor from the Gαi subunit to ICL2. (E) The ionic anchor from the Gαi subunit to the cytosolic end of TM6. Here, (A-E) adapted from figs 3 and 4 of Mafi et al. (2020). (F) Structure of the human δOR–Gi protein-DPI-287 obtained from ~300 ns MD simulation using Charmm36m force field. (G) DPI-287 binding pocket, where the salt bridge between D128^3.32 and DPI-287 (the protonated N atom) locks DPI-287 in the orthosteric binding pocket of the human δOR. (H) The ionic anchor from the Gβ subunit to the ICL1. (I) The salt bridge anchor from the Gαi subunit to ICL2. (J) The ionic anchor from the Gαi subunit to the cytosolic end of TM6.