Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase

- The proton shuttle mechanism of saccharopine dehydrogenase was studied by DFT method.
- The residues Lys77 and His96 act as the acid-base catalysts in catalytic reaction.
- The hydride transfer step is rate limiting and the reaction is endothermic.
- The reverse reaction is more favored from energy point of view.