Figure 6.
Results of the structure refinement of the KCNE1 TMD in proteoliposomes incorporating MTSL DEER distance-restraint data using an Xplor-NIH simulated annealing molecular dynamics protocol. (A) Overlay of the 10 structures with lowest energy obtained from restrained simulated annealing calculations using amino acids 45–71 (transmembrane domain) of KCNE1. The final structures were generated by replacing the MTSL-labeled side chains by the native amino acid side chains with retention of the Cβ position in the label. (B) Ribbon representation of overlaid DEER structures. (C) Overlay of DEER structures and the previously determined NMR structure (blue cartoon represents micellar NMR structure, and purple cartoons represent DEER structures in lipid bilayers).