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. Author manuscript; available in PMC: 2021 Jan 22.
Published in final edited form as: J Am Chem Soc. 2020 Jan 9;142(3):1348–1358. doi: 10.1021/jacs.9b10521

Figure 4. Allosteric signaling across HNH.

Figure 4.

Flexible residues in the HNH construct (green) measured by CPMG relaxation dispersion NMR (red spheres) and the theoretical allosteric pathway (orange, transparent) optimizing the overall correlation between HNH residues at the RuvC (blue) and REC2 (gray) interfaces. A significant number of the sites identified by NMR are within the top 10 optimal pathways calculated from MD trajectories, suggesting that the experimentally measured dynamic pathway spanning the HNH domain correlates well with the computationally derived pathway for optimal information transfer.