造血干细胞移植中供—受体配型选择新标准—HLA分子模拟三维结构匹配

为了确定人类白细胞抗原（HLA）三维结构配型的标准，总结出主要的可允许错配和免疫原性错配等位基因。我们采用分子模拟技术模拟了HLA分子的三维结构。用计算机软件比较模拟结构间的差异大小，结果表明，HLA分子模拟结构间的差异不同，在大量统计分析基础上可以认为，HLA-A和-B分子整体相对均方差（relative mean square deviation,RMSD，单位nm)大于0.04nm为差异显，小于0.02nm为差异不显；DRB1位点间RMSD大于0.02nm为差异显，小于0.01nm为差异不显，据此进一步总结了主要的可允许错配和免疫原性错配等位基因情况。本研究提示，HLA三维结构配型是移植配型领域的新观点，值得进一步深入研究。

A New Criterion for Donor and Recipient Selection in Hematopoietic Stem Cell Transplantation--the Matching of Three-Dimensional Structure of HLA Molecular Modeling

The purpose of the research is to provide a new standard for matching of HLA three-dimensional structure, and summarize the major permissible mismatch and immunogenic mismatch antigens. The molecular modeling method was used to create HLA molecular structures by Swiss Model Server, and the comparison of the differences among the alleles was done by SPDV software with the function of iterative magic fit. The results were recorded by relative mean square deviation(RMSD, nm). The differences among alleles were scattered below 0.06 nm for HLA-A and -B molecules, and below 0.03 nm for HLA-DRB1 molecules. On the basis of the statistical analysis, when RMSD is greater than 0.04 nm for -A and -B molecules and 0.02 nm for -DRB1 molecules, the difference is meaningful and can be related with graft versus host disease. When RMSD is lower than 0.02 nm for -A and -B molecules and 0.01 nm for -DRB1 molecules, the difference is decided unmeaningful. From the data, the permissible mismatch and immunogenic mismatch alleles within HLA-A, HLA-B and HLA-DRB1 molecules were summarized. Three-dimensional structure matching is a new area in the transplantation field, much research should be done in the future.