| 铁皮石斛甘露糖结合凝聚素的分子建模与对接研究 |
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| 引用本文： | 朱梦丽,朱乾坤,邹嘉欣,冯沛春,范高韬,王万军.铁皮石斛甘露糖结合凝聚素的分子建模与对接研究[J].生物信息学,2013,11(4):243-249. |
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| 作者姓名： | 朱梦丽 朱乾坤 邹嘉欣 冯沛春 范高韬 王万军 |
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| 作者单位： | 西南交通大学 生命科学与工程学院,成都 610031;西南交通大学 生命科学与工程学院,成都 610031;西南交通大学 生命科学与工程学院,成都 610031;西南交通大学 生命科学与工程学院,成都 610031;西南交通大学 生命科学与工程学院,成都 610031;西南交通大学 生命科学与工程学院,成都 610031 |
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| 基金项目： | 国家自然科学基金（31271302）资助项目. |
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| 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β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,Asn85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。
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| 关 键 词： | 甘露糖结合凝集素 铁皮石斛 同源建模 分子对接 |
| 收稿时间： | 2013/6/10 0:00:00 |
Molecular modeling and docking studies of the mannose-binding lectin from dendrobium officinale |
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| ZHU Meng-li,ZHU Qian-kun,ZOU Jia-Xin,FENG Pei-chun,FAN Gao-tao and WANG Wan-jun.Molecular modeling and docking studies of the mannose-binding lectin from dendrobium officinale[J].China Journal of Bioinformation,2013,11(4):243-249. |
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| Authors: | ZHU Meng-li ZHU Qian-kun ZOU Jia-Xin FENG Pei-chun FAN Gao-tao and WANG Wan-jun |
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| Institution: | Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China;Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China;Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China;Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China;Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China;Southwest Jiaotong University, School of Life Science and Engineering, Chengdu 610031,China |
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| Abstract: | 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. |
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| Keywords: | Mannose-binding Lectin Dendrobium Officinale Homology Modeling Molecular Docking |
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