β2肾上腺素能受体激动剂和拮抗剂复合物的三维模型。

Three-dimensional models for agonist and antagonist complexes with beta 2 adrenergic receptor.

作者信息

Kontoyianni M, DeWeese C, Penzotti J E, Lybrand T P

机构信息

Molecular Bioengineering Program, University of Washington, Seattle 98195-1750, USA.

出版信息

J Med Chem. 1996 Oct 25;39(22):4406-20. doi: 10.1021/jm960241a.

DOI:10.1021/jm960241a

PMID:8893835

Abstract

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.

摘要

计算机建模技术已被用于为一系列β-肾上腺素能激动剂和拮抗剂与β2-肾上腺素能受体的三维模型生成对接复合物。对于所有测试的配体，在受体模型中对接低能量构象异构体是可行的，具有合理的静电、空间和氢键相互作用，其中许多相互作用得到了β2受体实验研究的支持。我们的结果说明了分子建模技术与适当的实验方法和数据相结合时的强大作用，能够研究目前尚无法通过直接结构方法研究的完整膜受体蛋白的结构-功能特性。