Data Supplement

• Supplemental Figure 1 -

  Supplemental Figure 1. Representative pose of ICI89406 (magenta carbons) and H93 from (a) active (59.9% of simulated frames) and (b) inactive state (84.3% of simulated frames) of β2-AR MD simulations.
  

• Supplemental Figure 2 -

  Supplemental Figure 2. Docking poses of (a) betaxolol, (b) bisoprolol and (c) esmolol in inactive β1-(green) and β2-AR (blue) wildtype structures.
  

• Supplemental Tables -

  Supplemental Table 1. Table of nitrogen solvation, water-bridges formations (given as % frames with this interaction) and interaction energies (kcal/mol) obtained from in MD simulation for ligands examined in the active and inactive structures from the 5 separate simulations.

  Supplemental Table 2. Table of nitrogen solvation, water-bridges formations (given as % frames with this interaction) and interaction energies (kcal/mol) obtained from MD simulation for ligands examined in the active and inactive structures from the 5 separate simulations.

  Supplemental Table 3. Table of nitrogen solvation, water-bridges formations (given as % frames with this interaction) and interaction energies (kcal/mol) obtained from in MD simulation for ligands examined in the inactive structures from the 5 separate simulations.

  Supplemental Table 4. Table of nitrogen solvation, water-bridges formations (given as % frames with this interaction) and interaction energies (kcal/mol) obtained from MD simulation for ligands examined in the active and inactive structures from the 5 separate simulations.