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. Author manuscript; available in PMC: 2023 Oct 24.
Published in final edited form as: J Chem Inf Model. 2022 Oct 4;62(20):4937–4954. doi: 10.1021/acs.jcim.2c00209

Table 3.

Analysis of structures with probe atoms overlapping the ligand PAM in the active-state muscarinic acetylcholine receptor 2, PDB ID 4MQT 21

Receptor PDB ID Overlapping probe atoms Pocket volume, Å3 RMSD, Å Sequence Similarity, % Similarity score Statea
M2 4MQT 204 275.3 Active
M3 4U14 136 128.0 1.35 87.3 0.267 Inactive
M5 6OL9 124 160.9 1.13 85.7 0.191 Inactive
M2 5ZKC 110 141.5 1.53 99.3 0.203 Inactive
M3 5ZHP 95 81.2 1.31 87.3 0.158 Inactive
M1 6WJC 95 123.3 1.88 83.6 0.349 Inactive
M3 4U15 93 147.5 1.46 87.2 0.205 Inactive
M2 5ZK3 91 134.9 1.55 98.9 0.188 Inactive
M4 5DSG 84 117.7 1.14 95.1 0.238 Inactive
M2 5YC8 84 89.9 1.50 99.3 0.180 Inactive
M3 4DAJ 80 108.0 1.28 87.3 0.183 Inactive
M2 4MQS 79 78.0 0.20 99.6 0.135 Active
M1 5CXV 79 98.3 1.71 84.0 0.290 Inactive
M2 3UON 72 62.9 1.46 99.3 0.220 Inactive
a

Activation states were included from GPCRDB, the categories are defined based on interhelical Cα distances.