Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics
Fig 2
Quaternary change of GluCl active upon removal of ivermectin (IVM).
From top to bottom, the time series of the Cα-RMSD of the TMD from the X-ray structure of GluCl apo; the receptor twisting angle; the Cα cross section of the ion pore at the position 9′; and the number of L-Glu bound are shown. All data points correspond to running averages taken over consecutive time windows of 5 ns (i.e. 500 snapshots). To ease the visualization of spontaneous pore-closing only the first 1.5 μs is shown; full-range analyses are shown in S1 Fig. Red and green dashed lines correspond to values obtained from the X-ray structures of GluCl active (PDB code 3RIF) and rest (PDB code 4TNV), respectively.