Extended Data Fig. 7: Conformational distribution observed in the structure-based molecular dynamics simulations.
From: Tc toxin activation requires unfolding and refolding of a β-propeller
a, Distribution of states of blades 3 and 4 during the simulations of free TcB–TcC. b, Histogram of the conformations sampled by the gatekeeper domain during the simulations of free TcB–TcC complex. c, Distribution of states of blades 3 and 4 during the simulations of the holotoxin. d, Histogram of the conformations sampled by the gatekeeper domain during the simulations of the holotoxin. In the simulations started from the closed state, the protein explores two minor conformations, which are highlighted in the plot and shown in g. e, Distribution of states of blades 3 and 4 during the simulations of the holotoxin with destabilized β-propeller. f, Histogram of the conformations sampled by the gatekeeper domain during the simulations of the holotoxin with destabilized β-propeller. g, Representative structures for the two states highlighted in d. Colours correspond to those in Fig. 2. The histograms in d and f were calculated using running averages of the trajectories, using a window size of 150,000 time steps.
