Extended Data Fig. 8: Small molecules RTG-S1 induce the dynamic rearrangement of the pore region of KCNQ2 channel.
From: A small-molecule activation mechanism that directly opens the KCNQ2 channel
a, RMSD of RTG-S1 molecules against simulation time in the three independent repeats MD simulations. b, Ensemble plot of the RTG-S1 molecule in the binding pocket of KCNQ2 channel during the MD simulations. c,d, Representation of the distance between residues S303 and F305 from the adjacent subunit (c) or channel pore diameter (d) along the three independent repeats of RTG-S1-dependent MD simulations. e, Typical KCNQ2 channel pore conformations of the two states (initial and final) from the RTG-S1-dependent trajectories. f, Superimposition of the gate region of the RTG-S1-dependent final state and KCNQ2-RTG (left) or KCNQ2-Ebio1 (right) cryo-EM structures.
