Molecular dynamics simulations of ground and transition states for the SN2 displacement of Cl- from 1,2-dichloroethane at the active site of Xanthobacter autotrophicus haloalkane dehalogenase

Molecular dynamics simulations of ground and transition states were made for the SN2 displacement of chlorine from 1,2-dichloroethane at the active site of the haloalkane dehalogenase from Xanthobacter autotrophicus GJ10. By comparing the molecular dynamics simulations for the enzyme-substrate complex and the enzyme transition-state structure, changes in th active site structure was observed. Likewise, hydrogen bonding changes were seen upon comparing near attack conformation structures to transition-state structures.