Corresponding Functional Dynamics across the Hsp90 Chaperone Family: Insights from a Multiscale Analysis of MD Simulations
Figure 2
Representative structures of Grp94.
A, Labels ATP0 and ATP1 show the representative structures of the two most populated cluster in the Grp94-ATP simulation. Labels ADP0 and ADP2 show the representative structures of the first and third most populated cluster in the Grp94-ADP simulation. The second cluster (not shown) represents the intermediate between ADP0 and ADP2, characterized by a slight rotation of the NTDs and an initial opening of the M-domains. B, trajectory snapshots showing the time evolution of the interaction between the nucleotide and Arg448 in the ATP simulation (top) and in the ADP simulation (bottom). Snapshots are color coded according to time evolution: from blue (0 ns) to red (100 ns).