Extended Data Fig. 5: Molecular dynamics simulations of substrate-bound MDH1.
From: O-GlcNAcylation promotes pancreatic tumor growth by regulating malate dehydrogenase 1
a, The definition of NADH-binding site. Eight residues, shown in stick and colored in magenta, around NADH were selected to represent the NADH’s binding site. b, Time-dependent COM distance between NADH and binding site of the nonglycosylated (left) and glycosylated S189 forms (right) in pMDH1. The thin lines represent the trajectories of each simulation while the thick line represents the average. c, The distribution of COM distance between NADH and its binding site. d, The definition of MAK-binding site. Five residues, shown in stick and colored in magenta, around MAK were selected to represent the MAK’s binding site. e, Time-dependent COM distance between MAK and binding site of the nonglycosylated (left) and glycosylated S189 forms (right). f, The distribution of COM distance between MAK and its binding site.
