Figure 6 | Scientific Reports

Figure 6

From: Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs

Figure 6

Equilibrium structures of amiodarone (a), sotalol (b), and chlorpromazine (c). Ligand molecules and the sidechains of residues S624, Y652, F656, and F557 are shown in stick representation (magenta: ligand molecules; light blue: S624; green: Y652; orange: F656; dark gray: F557). The black dashed lines represent hydrogen bonds, π-π interactions, or cation-π interactions as identified by the Maestro module of the Schrödinger Suite.

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