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Citation: ZHAO Li-Feng, DING Xiao-Qin, DING Jun-Jie, CHEN Ji-Sheng. Homology Modeling and Docking Studies of theα2A-adrenergic Receptor[J]. Acta Physico-Chimica Sinica, ;2005, 21(02): 151-155. doi: 10.3866/PKU.WHXB20050208 shu

Homology Modeling and Docking Studies of theα2A-adrenergic Receptor

1.
Beijing Institute of Pharmaceutical Chemistry, Beijing　102205

Received Date: 26 July 2004
Available Online: 15 February 2005

The properties of several rhodopsin sequences were analyzed by comparing withα2A-adrenergic receptor, and a great similarity was found between bovine rhodopsin andα2A-adrenergic receptor. Therefore transmembrane helices ofα2A-adrenergic receptor were constructed homologically based on the bovine rhodopsin.In the newly constructed structure, a 0.090 nm3 active-site, which was enclosed by several reported active residues, was found. In succession, docking researches of this structure as well as point-mutated ones with inhibitor Yohimbine were conducted using molecular dynamics. The results agree well to the experimental results reported. Furthermore the docking results indicate that a small hydrophobic zone constructed by a tryptophan and two phenylalanines was critical in stabilizing the inhibitor in the active site. At the same time, aspartic acid 113 also weighs heavily to stabilize the inhibitor as a H-bond acceptor.
- Transmembrane protein;α_2A-adrenergic receptor;Homology modeling;　Docking;Yohimbine
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