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. Author manuscript; available in PMC: 2021 Aug 12.
Published in final edited form as: J Am Chem Soc. 2020 Jul 29;142(32):13779–13794. doi: 10.1021/jacs.0c04226

Figure 8.

Figure 8.

Initial and thermally equilibrated MD structures of CuACcP. (A) Putative structure of the CuA site with copper atoms placed in the X-ray crystal structure of heme-CuACcP based on the bond distances and angles determined from EXAFS of the mixed valent CuA species. The original position of heme (not present when Cu is bound) is drawn transparently. Before movement of the His175 helix, the distance between H175 and the nearest Cu ions is 5.6 Å. (B) CuACcP thermally equilibrated for 20 ns. The average distance between Met172 and Cu2 is indicated.