Extended Data Fig. 6: MD simulations of the Ebio1- and RTG-bound KCNQ2 channel.
From: A small-molecule activation mechanism that directly opens the KCNQ2 channel
a, Simulation system II, RTG/KCNQ2 complex from the RTG-bound KCNQ2 cryo-EM structure. b, RMSD of RTG molecules against simulation time in the three independent repeats MD simulations of simulation system II. c, The number of hydrogen bonds formed between the -NH2 group of RTG and residue S303 (upper) or F305 (bottom) in the three independent repeats MD simulations of simulation system II. d, Representation of the channel pore diameter along the three independent repeats of RTG/KCNQ2 MD simulations of simulation system II. e, Simulation system III, Ebio1/KCNQ2 complex from the Ebio1-bound KCNQ2 cryo-EM structure. f, RMSD of Ebio1 molecules against simulation time in the three independent repeats MD simulations of simulation system III. g,h, Representation of the distance between residue S303 and F305 from adjacent subunit (g) or channel pore diameter (h) along the three independent repeats of Ebio1/KCNQ2 MD simulations of simulation system III.
