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. 2021 Mar 19;22(6):3158. doi: 10.3390/ijms22063158

Figure 4.

Figure 4

Analysis of GSK3787 docked into PPARβ/δ (PBD:3TKM). (A) Representation of the most stable GSK3787 docking conformation (yellow) compared to the GW0742 of the crystal structure (pink). (B) 3D detail of the amino acids forming polar bindings with GSK3787 calculated by Pymol. Color coding of atoms: red O, blue N, mustard S, white F, pink C of GW0742 from the crystal structure, yellow C of GSK3787 docked into the crystal structure, cyan C from PPARβ/δ. (C) Schematic 2D representation of the interaction between PPARβ/δ LBD and GSK3787 calculated using Ligplot+. The green dashed lines indicate polar interactions and the red spoked arcs indicate hydrophobic interactions. Colour coding of atoms: red O, blue N, yellow S, green F, black C.