Computational study on the roles of amino acid residues in the active site formation mechanism of blue-light photoreceptors

- In silico mutants of blue-light photoreceptors were generated using MD simulation.
- The active site of the cyclobutane-pyrimidine dimer (CPD) photolyase was examined.
- The enzyme-substrate (ES) interactions were evaluated by using FMO-MP2 calculations.
- The active sites were compared between the CPD photolyase and the cryptochrome DASH.
- Key residues were identified in the ES interactions of the CPD photolyase.