Figure 5
From: Structural Basis for Binding of Allosteric Drug Leads in the Adenosine A1 Receptor
Structural clusters of NECA identified in dual-boost GaMD simulations using AMBER of the “A1AR + NECA + VCP171” system: (A) binding of NECA in the A1AR orthosteric site was stabilized upon VCP171 binding to the ECL2 allosteric site. (B) Dissociation of NECA was observed in the absence of VCP171 binding to the ECL2 allosteric site. The receptor, orthosteric agonist (NECA) and PAM (VCP171) are shown in ribbons, sticks and spheres, respectively. NECA clusters are colored by free energy in a green(0 kcal/mol)-white-red(8 kcal/mol) scale and the NECA conformation extracted from the 2YDV X-ray structure of the A2AAR with two receptor transmembrane domains aligned is shown in orange for reference.
