Fig. 5: In silico modeling of the ligand-5-HT2AR interactions for Nitro-I, Met-I, OTV1, and OTV2. | Nature Communications

Fig. 5: In silico modeling of the ligand-5-HT2AR interactions for Nitro-I, Met-I, OTV1, and OTV2.

From: G protein-specific mechanisms in the serotonin 5-HT2A receptor regulate psychosis-related effects and memory deficits

Fig. 5: In silico modeling of the ligand-5-HT2AR interactions for Nitro-I, Met-I, OTV1, and OTV2.

A 3D model of the ligand-5-HT2AR interactions for Nitro-I, Met-I, OTV1, and OTV2. The ECL2 and included residues are highlighted in green. B The contact frequency (%) of residues in the transmembrane region of the receptor for each ligand. Contact frequencies have been computed for the main conformational cluster (see Methods) extracted from three replicates of 500 ns MD simulations (3 × 500 ns). C Accumulated contact frequency of residues in the ECL2 for each ligand computed for the main cluster extracted from three replicates of 500 ns MD simulations (3 × 500 ns).

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