Figure 4.

Solvation of the 4-hydroxyphenyl or phenyl groups of the ligands over the unbiased MD simulations, represented by the number of water oxygen atoms within 4 Å from the moieties’ heavy atoms. The plots illustrate the average solvation and its standard deviation as a function of the RMSD of the ligand to an upright, 5IU4-like conformation (see Figure 3). Conformations A and B show the displacement of water molecules in the hydrophobic ECV pocket of A₁R by LUF5452.