论文部分内容阅读
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。
The crystal structure of bovine rhodopsin with a resolution of 2.2 为 was used as a template to establish a D3R-mimic protein by homology modeling. Docking D3R-Molecule with Eryngium Ligand Molecule, selecting one drug molecule centroid in docking cavity of Docking D3R protein, calculating all the amino acid residues in this spatial range with the spatial range of 6 半 radius The energy of the action of the ligand molecule, ie, the binding energy or exclusion ability of the residue / ligand, provides the active binding site between the ligand molecule and the receptor protein.