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. 2022 Jan 19;298(3):101602. doi: 10.1016/j.jbc.2022.101602

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© 2022 The Authors

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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The compound 1-binding site. The modeled compound 1 (black) sits at the interface of the hydrophilic (blue) and transmembrane (orange) core domains (see inset), between residues of subunits ND1 (orange), NDUFS2 (wheat), and NDUFS7 (blue). The inset also shows the surface of the binding site cavity detected with a solvent probe (73), colored according to the hydrophilicity (teal)/hydrophobicity (gold) of the surrounding residues using ChimeraX. See also Fig. S6. ND1-TMH4 residues 128 to 134 are removed for clarity. Blue dashed lines indicate detected hydrogen bond interactions: ND1-E204 to compound 1-C15-hydroxyl, ND1 R274–E24–Y228, R25–D51, and ND1-E24 to compound 1-C24-hydroxyl.