Docking score and binding free energy of 2-chloro-1-phenylethanone with different DKR mutantsa.

aAll data were calculated with Dock tools using Molecular Operating Environment (MOE2009; Chemical Computing Group Inc., Montreal, Canada).bThe binding free energy is the lowest in all obtained docking modes with two enantiopreferences.a. 所有数据均通过加拿大蒙特利尔化学计算集团股份有限公司开发的分子操作环境（Molecular Operating Environment，MOE2009）中的Dock工具完成计算。b. 在所有获取的、具备两种对映偏好的对接构象中，该结合自由能为所有结果中的最低值。