Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata

doi:10.1007/s40242-013-3259-4

高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (6): 1153-1158.doi: 10.1007/s40242-013-3259-4

Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata

ZHU Qian-kun, ZHU Meng-li, ZOU Jia-xin, FENG Pei-chun, FAN Gao-tao, LIU Zu-bi, WANG Wan-jun

School of Life Science and Engineering, Southwest Jiaotong University, Chengdu 610031, P. R. China

收稿日期:2013-06-17 修回日期:2013-07-09 发布日期:2013-11-22
通讯作者: WANG Wan-jun E-mail:wanjunwang@home.swjtu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No.31271302).

Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata

ZHU Qian-kun, ZHU Meng-li, ZOU Jia-xin, FENG Pei-chun, FAN Gao-tao, LIU Zu-bi, WANG Wan-jun

School of Life Science and Engineering, Southwest Jiaotong University, Chengdu 610031, P. R. China

Received:2013-06-17 Revised:2013-07-09 Published:2013-11-22
Contact: WANG Wan-jun E-mail:wanjunwang@home.swjtu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.31271302).

摘要/Abstract

摘要：

Lycoris radiata mannose-binding lectin(LRL) is a protein which binds mannose residues specifically. The maturation peptide and three mannose-binding domains(residues 49―57, 80―88 and 113―121) of LRL were identified by sequence analysis. The 3D structure of LRL constructed by homology modeling shaped a fistular triangular prism. Three flanks of the prism are mainly composed of β-sheets and each flank has a mannose-binding domain. According to the docking and dynamics simulation, the bindings of residues 49―57 and 80―88 with mannose are more stable than that of residues 113―121 with it. The key residues for binding mannose are Gln80, Asp82, Asn84 and Tyr88. The study preliminarily analyzed the interaction sites and mechanism of LRL with mannoses, which could be useful for the study on insect-resistance and related drug discovery of LRL.

关键词: Mannose-binding lectin, Lycoris radiata, Molecular modeling, Molecular docking, Dynamics simulation

Abstract:

Key words: Mannose-binding lectin, Lycoris radiata, Molecular modeling, Molecular docking, Dynamics simulation

ZHU Qian-kun, ZHU Meng-li, ZOU Jia-xin, FENG Pei-chun, FAN Gao-tao, LIU Zu-bi, WANG Wan-jun. Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata[J]. 高等学校化学研究, 2013, 29(6): 1153-1158.

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Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata

Molecular Modeling and Docking of Mannose-binding Lectin from Lycoris radiata

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