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Calculated relative affinities for the active vs inactive receptor conformation.

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posted on 24.11.2021, 18:34 by Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán

Relative affinities expressed as ΔΔG = ΔGb,RGb,R* (kcal/mol, blue bars, average values ± SEM) for pairs of agonists/antagonist of analogous chemotype (depicted in the top, with the chemical groups varied along the FEP simulations in red). For each ligand pair, the relative shift in experimental efficacy is shown as Δ-efficacy (orange bars, Emax,ago-Emax,antago, in % ± SEM), with corresponding Emax values reported relative to the reference full agonists NECA [28], or CGS21680 -for the LUF chemotype [29], see text.

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