Figure 3.

The hydrogen bond network of Y288^7.53 during A_2AAR deactivation: A: The number of hydrogen bonds formed with Y288^7.53 during the initial agonist-bound apo simulation. A bar below the x-axis shows the time evolution of the active, intermediate one and intermediate two conformations in green, blue and orange, respectively. B: The number of hydrogen bonds formed with Y288^7.53 during the initial antagonist-bound apo structure with the inactive conformation shown in red. C: Cartoon representation of the hydrogen bonds identified in the active trajectory. Y288^7.53 is shown as a stick. D: Cartoon representation of the hydrogen bonds identified in intermediate one. Residues S234^6.36, Y288^7.53, and, N42^2.40 shown as sticks. E: Cartoon representation of hydrogen bonds in intermediate two. I292^CTERM and Y288^7.53 shown as sticks. F: Cartoon representations of hydrogen bonds in inactive trajectories. N284^7.49, Y288^7.53, and I292^CTERM are shown as sticks.