view article
Figure 5
Molecular docking of muscarinic receptor ligands using the mutation-induced inactive M4 structure. (a) The results are listed with compounds in descending order of docking score along with the experimental pKi value. Antagonists and agonists are shown as blue and red dots, respectively. (b–f) The chemical structures and predicted binding poses of antagonists obtaining high scores in (a). (b) Tiotropium (green sticks), (c) atropine (yellow sticks), (d) umeclidinium (grey sticks), (e) propantheline (purple sticks) and (f) QNB (orange sticks).

IUCrJ
Volume 7| Part 2| March 2020| Pages 294-305
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520000597