File:Molecular-Mechanism-of-Allosteric-Communication-in-Hsp70-Revealed-by-Molecular-Dynamics-Simulations-pcbi.1002844.s011.ogv

English: Geometric strain analysis of closed DnaK bound to ATP. In the presence of ATP, the closed structure initially shows accumulation of strain at loop 210 in subdomain IIA and segment 152–165 in subdomain IA, which relaxes when lobe I and II become more tightly in contact. The rearrangement of segment 152–165 induces interaction and strain increase at the C-terminal end of the NBD terminal helix (D382 and V383), which act as hinge and induce the motion of the βSBD. Furthermore, the rearrangement of subdomain IIB is stimulated through strain increase at residue V328, at the beginning of the helix connecting subdomain IIA and IIB. Finally, a significant strain accumulation is observed at different spots in the SBD domain, such as the external loop 400 and loop 440, and residue 502, which acts as hinge for the SBD. Strain increase around residues 514–520 suggests local unfolding and the onset of the helix opening transition.