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. 2019 Jul 15;5(9):1609–1623. doi: 10.1021/acsinfecdis.9b00179

Figure 4.

Figure 4

Predicted fluoxetine binding sites on CVB3 2C protein. (A) Homology model of the 2C protein of CVB3 built on the crystal structure of EV-A71. Ribbon and carbon atoms of the 224AGSINA229 loop are in blue, the 175–183 loop, in violet, and the 158–164 loop, in cyan. (B) S- and R-enantiomers of fluoxetine docked into sites A and B of the homology model. (C) View of (S)-fluoxetine in site A as identified in the molecular dynamics simulations, comprising the residues L126, L178, C179, V187, F190, I227, A229, L238, F242, and D245. The trifluoromethyl moiety of fluoxetine is buried deep inside the hydrophobic pocket. (D) Three possible entrances of (S)-fluoxetine to reach C179 (green line surface).