Supplementary Figure 10: Flexibility of econazole molecules during MD production run
From: Structural basis of TRPV5 channel inhibition by econazole revealed by cryo-EM
Binding modes of four R-econazole molecules (grey carbons; labeled ECN_1 to ECN_4 in panels a to d sampled during the 25 ns production run and compared to the initial manually docked pose of R-econazole (yellow carbons) into the assigned electron density. Each panel a to d shows five conformations of R-econazole within the four monomers of TRPV5 (monomers A to D colored blue, red, green, and dark grey, respectively) at simulation times 5 ns, 10 ns, 15 ns, 20 ns, and 25 ns.
