Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations
Figure 3
Analysis of the stability of α7-nAChR over 10 ns molecular dynamic simulations in the apo (A,C,E) and ImI-bound (B,D,F) states.
β strand α carbon root-mean-square deviations (RMSD) of each of the subunits over the molecular dynamics simulations to the starting frame for the apo (A) and ImI-bond models (B). α carbon root-mean-square fluctuation (RMSF) of each subunit of the apo (C) and ImI-bond (D) models. Fluctuation of the distance between the sulfur atom of α7-C190 side chain and the α carbon of α7-Y32 in the apo (E) and ImI-bond (F) models. This distance characterizes the closure of the C-loop. The RMSD is calculated using Cα atoms in β strands. The RMSD and distances were averaged using a 16 ps window.