EHMO Studies of the Structures and Reactivities of Oxyhemocyanin and Oxytyrosinase Bimiclear Copper Active Sites  

作　　者：Feng VVenju, Guo Ghunxiao and Wei Quan (Department of Chemistry, Jilin University, Changchun)Liu Yuexian (Plastics research institute of Jilin province, Changchun) 

出　　处：《Chemical Research in Chinese Universities》1990年第3期194-202,共9页高等学校化学研究（英文版）

摘　　要：We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable.We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable.

关 键 词：Oxyhemocyanin Oxytyrosinase EHMO calculation Structure and reactivities Binuclear copper active site 

分 类 号：O6[理学—化学]