Figure 3 | Scientific Reports

Figure 3

From: Structure-Activity Investigations and Optimisations of Non-metabolite Agonists for the Succinate Receptor 1

Figure 3

Iterative SUCNR1 receptor optimisation based on ligand information gained in this study. (a) Small-scale virtual ligand screening (VLS) results at different stages of the optimisation process (generations GEN_1 - GEN_4). Receiver operating characteristic (ROC) curves and normalised square root area under the curve (NSQ_AUC) values are shown for each generation of receptor pockets. The diagonal corresponds to a random VLS performance. (b) Best-performing receptor pocket ensemble (GEN_4), consisting of three receptor structures shown with the best-scored docking poses of all 25 active compounds investigated in this study (dark green lines). Best-scored docking poses of compound 24 (b), 31 (c), 3 (d) and 21 (e) are shown in green sticks. Polar receptor-ligand interactions are indicated by yellow spheres. Homology models are based on the x-ray crystal structure of the P2Y1 receptor (PDB 4XNW) which shares several key side-chains in the binding site with SUCNR1, i.e. Y79:2.64, D174 and R276:7.39. Figure was made using PyMol.

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