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. 2012 Sep 24;109(41):E2757-E2765. doi: 10.1073/pnas.1205788109

Fig. 3.

Fig. 3.

Comparison of the changes in SAS of S2 cleavage site with the changes in distance between domains from MD simulations. (A) Differences in the distances between domains in the presence (dark) and absence (light) of coordinated ions do not affect the SAS of the S2 cleavage site (gray). (B) Screen shots of the corresponding changes in the NRR domain structure as unfolding occurs. Key changes are observed in the β5 strand housing the S2 cleavage site (blue; relevant side chains shown), and the LNR A∶B linker (pink; relevant side chains shown). Starting screenshot for each SAS increase shown semitransparent; arrows highlight change in structure. Data generated from GROMACS 4.5.3; images created in PyMol (version 1.3).