A significant role of Arg41 residue in the enzymatic reaction of haloacid dehalogenase l-DEX YL studied by QM/MM method

- We theoretically analyzed l-2-haloacid dehalogenase from Pseudomonas sp. YL.
- The energy profile of the ester intermediate formation step was elucidated.
- Arg41 could accept the chloride ion released from the substrate.
- We compared eight mutant enzymes at Arg41 by mutagenesis simulations.
- Simulations suggested R41homK mutant could be as active as the wild-type enzyme.