Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics
Fig 5
The conformational dynamics of the EC domain.
The polar (θp) versus azimuthal (θa) components of the tilting angle of the EC subunits are plotted along the MD simulations of GluCl active (red), resting (green), and the transition from active to rest (blue). Red and green diamonds correspond to values measured in the X-ray structures of GluCl. Isocontour lines show the density of points, i.e. the higher the density, the lighter the color and are used to highlight the existence of marginally stable states sampled by MD during the relaxation with IVM removed. On top, the polar and azimuthal tilting components are illustrated using snapshots extracted from the simulations.