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. 2018 Dec 7;23(12):3230. doi: 10.3390/molecules23123230

Figure 15.

Figure 15

Left: top view snapshots from a molecular dynamics simulation of the iperoxo-bound crystal structure unveil the conformational flexibility of the tyrosine lid, especially Tyr-4267.39. Right: based on the sampling of side chain conformations, the tyrosine lid was remodeled for binding mode investigations on dualsteric agonist. Reproduced with permission from [83].