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. 2022 Sep 6;23(18):10264. doi: 10.3390/ijms231810264

Figure 6.

Figure 6

Analysis of the interactions between the hIAPP20–29 octamer and Mel. (a) The binding probability of Mel with each residue of the hIAPP20–29 octamer. (b) The number of H-bonds formed by Mel with the main chain and side chain of individual amino acid residues. (c) PMF (in kcal/mol) of aromatic stacking between the closest benzene rings of Phe and Mel, projected in the two-dimensional plane of the angle and centroid distance of the ring pairs. (d) PDF of the minimum distance between the methyl group of I26 or L27 and the benzene ring of Mel. (e–g) Snapshots of the π–π and CH–π interactions formed in a trajectory. (h) PDF of the centroid distance between the closest pairwise rings of F23 residues in the absence and presence of Mel. (i) PDF of the minimum distance between the methyl group of I26 or L27 and the benzene ring of F23 in the absence and presence of Mel.