Fig. 3
Dynamics of the converter/ELC interface. Schematic representation of the results from the molecular dynamics simulations for the wild-type (WT) and the three HCM mutants that have been analyzed in silico: R719W, R723G, G741R. On the left, a “putty representation” of the β-cardiac myosin converter and first IQ (aa 701–806) bound to the ELC. RMS fluctuations during 30 ns simulations are represented with RMS. Scale ranging from 0.6 (in yellow) to 5.8 Å (in red). On the center, the structure of the interface between the ELC, the converter, and the pliant region is represented, as well as the position of key residues maintaining the interface and its plasticity. In each structure, the position of the residue mutated is labeled in red. On the right, a schematic representation of the region containing the converter, the ELC, and the lever arm is displayed. The different populations of the top loop allowed by the dynamics of this region are drawn and the nature of the interactions between the converter and the ELC is also represented. In each case a state is represented opaque and the others are in transparency in order to best compare the different populations (positions of the top loop are colored differently). On the center and on the left, the myosin subdomains are colored differently: the converter in green; the IQ region in cyan; and the ELC in light pink. a WT, b R719W, c R723G, d G741R
