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. Author manuscript; available in PMC: 2023 Mar 1.
Published in final edited form as: J Comput Chem. 2022 Sep 8;43(28):1911–1922. doi: 10.1002/jcc.26991

FIGURE 6.

FIGURE 6

Example frames from macrostate 2, showing the atoms that form hydrogen bonding interaction between sulfonamide moiety of ligand 1 and backbone of E433, and from macrostate 3, demonstrating interaction of ligand 1 with F435, V584, and R586