血型A抗原模拟多肽与抗A抗体的分子对接

Docking of blood group A antigen and mimicpe ptides to anti-A antibody

目的:从分子结构水平研究血型A抗原及其模拟多肽(肽P1 QIWYERTLPFTF,肽P2EYWYCGMNRTGC)与血型A抗体的相互作用。方法:利用Chimera软件构建血型A抗原模拟多肽(P1,P2)的三维结构;将天然血型A抗原及其模拟多肽通过Autodock软件与血型A抗体Fv段(PDB:1jv5)对接。结果:天然血型A抗原和多肽P1、P2都能与1jv5分子中一个由疏水性氨基酸组成的凹槽对接,且对接部位重叠。天然A抗原和P1可以与1jv5形成2个氢键,且天然抗原和模拟多肽都能够与1jv5中的多个氨基酸相合作用。结论:通过生物信息学计算软件成功模拟了血型A抗原及其模拟多肽与抗体1jv5的相互作用情况。此2个模拟多肽是从功能上对天然A抗原进行模拟的。

Objective：To study the interaction between blood group A antigen（or its mimotopes）and blood group A antibody.Method：Chimera software was used to construct the 3D structures of two mimic peptides（P1,QIWYERTLPFTF：P2,EYWYCGMNRTGC）of blood group A antigen.The two peptides and the natural blood group A antigen were docked onto the blood group A antibody Fv fragment（PDB number 1jv5）by autodock software.Result：The natural group A antigen and the two peptides could be docked onto the same pocket constructed by some hydrophobic amino acids.There were lots of amino acids which could interact with blood group A antigen and its mimic peptides in 1jv5.Conclusion：The interaction between blood group A antibody and the group A antigen（or the antigen mimic peptides）had been successfully simulated.The two peptides could mimic the blood group A antigen on a function form.The peptide-carbohydrate mimicry would be functional.