Figure 4 | Scientific Reports

Figure 4

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

Figure 4

Distributions of the aromatic rings (a) and positively charged amines (b) in all the top-ranked poses. The nitrogen atoms of the amines and the geometric centers of the aromatic rings of the ligand molecules are shown as magenta balls. Protein backbone structures are shown in ribbon form. The sidechains of residues S624, Y652, F656, and F557 are shown in stick representations and colored light blue, green, orange, and dark gray, respectively. 90°-rotated views are shown on the right panels.

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