| 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. |
| ZHU Meng-li,ZHU Qian-kun,ZOU Jia-Xin,FENG Pei-chun,FAN Gao-tao,WANG Wan-jun.Molecular modeling and docking studies of the mannose-binding lectin from dendrobium officinale[J].Chinese Journal of Bioinformatics,2013,11(4):243-249. |
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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。 |
| 关键词: 甘露糖结合凝集素 铁皮石斛 同源建模 分子对接 |
| DOI：10.3969/j.issn.1672-5565.2013-04.20130401 |
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| 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,WANG Wan-jun
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(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 mannose-binding 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 β-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, Asn85 and Tyr89. Our results can help further study on disease resistance and medicine of lectins. |
| Key words: Mannose-binding Lectin Dendrobium Officinale Homology Modeling Molecular Docking |
