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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 and its mimic peptide (peptide P1 QIWYERTLPFTF, peptide P2EYWYCGMNRTGC) and blood group A antibody at molecular structure level. Methods: The three-dimensional structure of the blood group A antigen mimic polypeptide (P1, P2) was constructed by Chimera software. The natural blood group A antigen and its mimic polypeptide were docked with the Fv segment of blood group A antibody (PDB: 1jv5) by Autodock software. Results: The natural blood group A antigen and polypeptide P1, P2 were able to dock with a hydrophobic amino acid groove in 1jv5 molecule, and the docking sites overlapped. The native A antigen and P1 can form 2 hydrogen bonds with 1jv5 and both the native and mimic polypeptides can interact with multiple amino acids in 1jv5. Conclusion: The interaction of blood group A antigen and its mimic polypeptide with antibody 1jv5 was successfully simulated by bioinformatics software. These two mimetic polypeptides are functionally mimicked by native A antigens.