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. Author manuscript; available in PMC: 2021 Jul 27.
Published in final edited form as: Wiley Interdiscip Rev Comput Mol Sci. 2020 Oct 26;11(3):e1503. doi: 10.1002/wcms.1503

FIGURE 3.

FIGURE 3

Conformational change of HNH in the presence of the DNA nontarget strand (NTS). (a) Schematic representation of the HNH conformational transition toward the DNA target strand (TS, cyan) in the presence of the NTS (violet). The HNH domain (green) is shown to establish a number of interactions with the DNA NTS through the L2 loop (blue). (b) Time evolution of the distance between the catalytic H840 and the phosphorus atom of the scissile phosphate (PDNA), along MD simulations of CRISPR-Cas9 bound to the NTS (i.e., with NTS) and without the NTS (i.e., w/o NTS).39 Reprinted with permission from Reference 39 Copyright 2016 American Chemical Society. https://pubs.acs.org/doi/full/10.1021/acscentsci.6b00218. Further permissions related to the material excerpted should be directed to the American Chemical Society