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利用3种同源蛋白结构,通过同源模建的方法构建N-甲基-D-天冬氨酸(NMDA)受体NR2B亚基的三维构象,并对模建蛋白进行多种参数的验证.结果表明:在构建的模型中,conantokin-G(Con-G,NR2B亚基受体拮抗剂)与NR2B对接后,Con-G能很好地嵌入到NR2B亚基激动剂结合部位,并且Con-G的构象基本不变,仍保持α-螺旋构象;Con-G的E2、Gla4、L5、Q9、I12和Q13,NR2B的E420、S421、D423、K458和D715是参与相互作用的重要氨基酸,它们之间形成了一些重要的氢键.该模型的建立对预测NMDA受体与其配体的相互作用具有一定的作用,为设计新的NMDA受体激动剂和拮抗剂提供了重要线索.
The three-dimensional conformation of NR2B subunit of N-methyl-D-aspartic acid (NMDA) receptor was constructed by homology modeling using three homologous protein structures and validated by a variety of parameters The results showed that Con-G can be well embedded in the binding site of NR2B subunit agonist after conantokin-G (Con-G, NR2B subunit antagonist) docking with NR2B in the constructed model, and Con -G, E2, Gla4, L5, Q9, I12 and Q13 of Con-G, E420, S421, D423, K458 and D715 of NR2B are important amino acids involved in the interaction, Some important hydrogen bonds are formed between these two kinds of NMDA receptors.The establishment of this model plays an important role in predicting the interaction between NMDA receptors and their ligands and provides important clues for the design of new NMDA receptor agonists and antagonists.