Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics
Fig 4
Ion and water permeability in the four simulations of GluCl.
On top and middle panels, the number of water molecules and chloride ions sitting in the pore region per nanosecond is monitored over time. On bottom, the time series of the water flux through the pore in shown. Strikingly, in the simulation of GluCl with IVM removed (dark and light blue) the number of water molecules inside the pore drops from six to nearly zero in 400 ns in run A, and 800 ns in run B. In sharp contrast, when IVM is bound (red) the average number of water molecules in the pore fluctuates around six.