Fig. 4: Concurrent CYP2J2 binding of AEA and NADA/NA5HT in MD simulations. | Nature Communications

Fig. 4: Concurrent CYP2J2 binding of AEA and NADA/NA5HT in MD simulations.

From: Anti-inflammatory dopamine- and serotonin-based endocannabinoid epoxides reciprocally regulate cannabinoid receptors and the TRPV1 channel

Fig. 4: Concurrent CYP2J2 binding of AEA and NADA/NA5HT in MD simulations.

Representative snapshots of two distinct configurations of AEA and NADA/NA5HT identified with molecular docking and with MD simulations: a peripheral binding pocket located near helix I (shown in purple cartoon) and b peripheral binding site near the membrane interface. In both panels, peripheral and active binding site cavity are shown as orange and blue surfaces, respectively. Lipids are shown in stick representation and CYP2J2 in cartoon representation. AEA, NADA, and NA5HT molecules are shown as sticks. Notable residues involved in AEA/NADA/NA5HT interactions are also shown as sticks. Carbons involved in epoxidation are highlighted as green spheres. c Time series of carbon-to-heme distances obtained from 50 ns MD simulations for the main epoxidation sites of NADA/NA5HT. Colors correspond to the subpanels shown in a and b.

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