Fig. 8: Long time-scale (20 μs) evolution of select AT1 receptor systems simulated with the CHARMM36 FF on the Anton 2 supercomputer.
From: Membrane mediated mechanical stimuli produces distinct active-like states in the AT1 receptor
Data for apo receptor in a tensionless SOPC shown in blue, in SOPC with 10 mN/m tension shown in green, and in SOPC with AngII bound shown in red. Panels a–f show the intra-protein distances between TM1-TM6, TM1-ICL2, TM5-ICL2, TM6-H8, TM3-TM6, and Y3027.53-Y2155.58 (NPxxY motif), respectively. Dashed gray and orange lines show values from crystal structures of the inactive receptor bound to a selective antagonist (4YAY) and active receptor bound to AngII (6OS0), respectively. Square and star yellow symbols highlight the values of the distances for the inactive apo system at t = 5 μs and active AngII bound system at t = 20 μs that are shown in Fig. 9.
