Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations
Fig 8
Conformation of (S)-crizotinib along the reaction coordinate (Z-axis) in the MTH1 protein.
Top: the PMF along the reaction coordinate. Bottom: Corresponding representatives’ structures of the (S)-crizotinib/MTH1. The proteins are shown in gray cartoon, respectively. Yellow stick representations are shown for important residues. The green stick is the ligand.