中文摘要：

本文通过序列分析获得了铁皮石斛甘露糖结合凝聚素（Dendrobium officinale mannose-binding lectin, DOL）成熟肽和甘露糖结合位点（50-58AA，81-89AA，116-124AA）。通过同源建模建立了DOL三维结构模型，DOL呈中空的三棱柱结构，三棱柱的三个侧面主要由B折叠构成，三个侧面各有一个甘露糖结合部位。甘露糖与DOL的分子对接和动力学分析表明，结合位点50-58AA和81-89AA对甘露糖的结合要强于116—124AA，在与甘露糖结合的过程中发挥关键作用的氨基酸残基为Gln81，Asp83，Ash85和Tyr89。研究结果有助于进一步开展凝集素抗病机理及凝集素相关药物研究。

英文摘要：

The maturation peptide and mannose-binding site （ 50-58AA, 81-89AA, 116-124AA） of the mannosebinding lectin from Dendrobium officinale （DOL） were identified by sequence analysis. The 3D structure of DOL constructed by homology modeling shaped a fistular triangular prism. Three flanks of the prism mainly composed of [3-sheets and each flank had a mannose-binding domain. According the docking and dynamics simulation, the bindings of mannose-binding domains （50-58AA and 81-89AA） to mannose were more stable than that of 116- 124AA. The key residues for binding mannose were Gln81, Asp83, Ash85 and Tyr89. Our results can help further study on disease resistance and medicine of lectins.