Three-dimensional models for agonist and antagonist complexes with beta(2) adrenergic receptor
Three-dimensional models for agonist and antagonist complexes with beta(2) adrenergic receptor
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DOI：
10.1021/jm960241a
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发表时间：
1996-10-25
影响因子：
7.3
通讯作者：
Lybrand, TP
中科院分区：
文献类型：
--
作者：
Kontoyianni, M;DeWeese, C;Lybrand, TP
计算机模拟技术已经被用来产生一系列β肾上腺素能激动剂和拮抗剂与β(2)肾上腺素能受体的三维模型的对接复合体。对于所有被测试的配体，证明了在受体模型中对接低能构象是可能的，具有敏感的静电、空间和氢键相互作用，其中许多作用得到了对β(2)受体的实验研究的支持。我们的结果说明了分子建模技术的力量，当结合适当的实验方法和数据时，可以研究整膜受体蛋白的结构-功能特性，而这些特性还不能用直接的结构方法来研究。
Computer-modeling techniques have been used to generate docked complexes for a series of beta adrenergic agonists and antagonists with a three-dimensional model of the beta(2) adrenergic receptor. For all ligands tested, it proved possible to dock low-energy conformers in the receptor model, with sensible electrostatic, steric, and hydrogen-bonding interactions, many of which are supported by experimental studies of the beta(2) receptor. Our results illustrate the power of molecular modeling techniques, when coupled with appropriate experimental methods and data, to investigate structure-function properties of integral membrane receptor proteins that cannot yet be studied by direct structural methods.