Molecular mechanisms of transhydrogenase activity and allosteric regulation in Ser33, a eukaryotic Type II PHGDH enzyme central to de novo L-serine biosynthesis.

This dataset contains input files and a 1 µs all-atom molecular dynamics (MD) trajectory of the Ser33 enzyme in complex with NADH and L-serine. Simulations were performed using the AMBER ff14SB force field for the protein, GAFF2 for ligands and ions, and the TIP3P water model. The repository includes system setup files, simulation parameters, the MD trajectory, and a movie (.mov) of the simulation. These data support the analysis of conformational dynamics and ligand-dependent effects described in the associated manuscript.