Interaction Between 1,2,3-Trichloropropane and Haloalkane Dehalogenase LinB

The haloalkane dehalogenase LinB from Sphingomonas paucimobills UT26 was found to transform the 1,2,3-trichloropropane（TCP） into inorganic halide ions and 2,3-dichloro-1-propanol although the catalytic activity is very low（Kcat=0.005 s^-1）.In this study,molecular dynamics simulation and docking studies were performed to investigate the binding of TCP to LinB.The docking results indicate that LinB does not restrict TCP to be bound productively in the active site and the water-mediated inhibition occurs in the process of TCP interacting with LinB.The residues Ile134,Leu150,Phe154,Pro208,and Ile211 located on the cap domain are potential targets for mutagenesis researches.