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. 2018 Oct 16;1(2):119–133. doi: 10.1021/acsptsci.8b00019

Figure 2.

Figure 2

Filtering of PAR2–SLIGKV complexes obtained from molecular docking based on expected placement of N- and C-termini. The 10 000 generated models from molecular docking were clustered, and the best poses from the four largest clusters are shown. Cluster 1 was selected as the position of the C-terminal was facing the extracellular surface, which is compatible with a tethered endogenous peptide. Then, the models from Cluster 1 with a distance >3.5 Å between the serine α-amino group (−NH3+) nitrogen and one of the two carboxylate oxygens of D228ECL2 were discarded. Residues have been color-coordinated based on their spatial arrangement. Blue spheres represent the α-amino group nitrogen of the serine in SLIGKV.