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. 2017 Apr 3;149(4):465–481. doi: 10.1085/jgp.201611668

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© 2017 Tikhonov and Zhorov

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Figure 4. — Examples of low-energy binding modes of lidocaine and CMZ. Side chains of F⁴ⁱ¹⁵ and Y⁴ⁱ²² are shown as sticks. Horizontal lines in B–G show levels of site Na_III and putative site Na_IV. (A) Location of ligand-binding region. (B–G) Representative structures from the ensembles of low-energy binding modes. (B) Horizontal binding mode of lidocaine. The aromatic group protrudes into the III/IV interface. (C and D) Vertical binding modes with the ammonium group at the levels of Na_III site and Na_IV site, respectively. (E) CMZ without tight contacts with Na_III. (F and G) CMZ bound to Na_III. The sodium ion is bound at its innate site seen in the NavMs structure (F) or shifted toward putative site Na_IV (G). Note that interactions of lidocaine and CMZ with F⁴ⁱ¹⁵ and Y⁴ⁱ²² depend on the ligand-binding modes.