. 2020 Feb 22;7(Pt 2):294–305. doi: 10.1107/S2052252520000597

Table 3. Molecular-dynamics simulation of the agonist Ach and the antagonist tiotropium with different forms of M4.

System	Mutation details	Ligand	Simulation time (µs) × No. of runs
PDB entry 5dsg	None	Ach	2 × 3
PDB entry 5dsg	None	Tiotropium	2 × 3
M4₀	None	Ach	2 × 3
M4₀	None	Tiotropium	2 × 3
M4₁	N449^7.49R	Ach	2 × 3
M4₁	N449^7.49R	Tiotropium	2 × 3
M4₆	I93^2.65T, G150^4.43A, I187^ECL2A, S219^5.62Y, N449^7.49R, T459^8.49E	Ach	2 × 3
M4₆		Tiotropium	2 × 3