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Molecular dynamics study of differential effects of serotonin-2A-receptor (5-HT_2AR) modulators

Fig 6

Analysis of important ligand-side chain interactions.

(A) Structure of 5-HT_2A bound to (R)-69, highlighting the five additional DOFs included in the second PCA, along with the TM5 bulge and residue I163^3x40.(B) TM5 bulge, quantified as the distance between residues S242^5x46 and G369^7x41. (C) Structures of 5-HT_2A bound to the β-arrestin–biased ligands IHCH-7086 (top) and 25CN-NBOH (bottom).

doi: https://doi.org/10.1371/journal.pcbi.1013000.g006