【摘要】 以分辨率为2.2的牛视紫红质蛋白的晶体结构为模板,采用同源模建方法,建立D3R模蛋白。对接D3R模蛋白与刺桐属配体分子,在对接的D3R蛋白的结合腔中选定一个以药物分子为质心,以半径为6的空间范围,计算此空间范围内的所有氨基酸残基与配体分子的作用能量,即残基/配体的结合能或排斥能,据此得到配体分子与受体蛋白的活性结合位点。更多还原

【Abstract】 With the crystal structure of Rhodopsin(resolution: 2.2) as a template,D3R protein was modeled by homology modeling.Erythrina molecules were docked into the modeled protein D3R.With the ligand molecule selected as a centroid,a spatial dimension with a radius of 6 was selected in the docked D3R protein.Binding energy or repulsive energy was calculated between all amino acid residues and ligand molecules in the spatial dimension.Active sites for Erythrina molecules binding to the D3R protein have been found basing on the calculated binding energies.更多还原