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. 2016 May 31;55(30):8661–8665. doi: 10.1002/anie.201603766

Figure 1.

Figure 1

Interactions of ligands with side chains in the binding pocket of the 5‐HT1A receptor. A) Antagonist; beginning of MD simulation. B) Antagonist; last frame of MD simulation. C) Agonist; beginning of MD simulation. D) Agonist; last frame of the MD simulation. Cyan: antagonist epimer, yellow: agonist epimer, green: highlighted side chains in the binding pocket of the 5‐HT1A receptor. Blue dashed lines: ionic interactions between D1163.38 and the ligand, red dashed lines: hydrogen bond between D1163.38 and Y3907.43. E) Interaction fingerprint between the 5‐HT1A receptor and the antagonist in the initial 50 ns. F) Interaction fingerprint between the 5‐HT1A receptor and antagonist in the final 50 ns. G) Interaction fingerprint between the 5‐HT1A receptor and agonist in the initial 50 ns. H) Interaction fingerprint between the 5‐HT1A receptor and agonist in the final 50 ns. Blue, green, and red areas represent the three different MD simulations presented in this work.