Kinetic and thermodynamic insights into sodium ion translocation through the μ-opioid receptor from molecular dynamics and machine learning analysis
Fig 1
Reweighted Na+ density heat maps of simulated active and inactive MOR systems.
Residues D1473.32, D1142.50 and Y3367.53 are displayed as sticks to roughly indicate the locations of the orthosteric ligand binding site, the Na+ allosteric binding site, and the Na+ density gap (in the simulated inactive MOR system only), respectively, in the (a) inactive MOR crystal structure, (b) active MOR crystal structure with charged D2.50, and (c) active MOR crystal structure with protonated D2.50. Dotted lines symbolize the location of lipid head groups. A blue-to-red color scale illustrates low-to-high Na+ densities.