Modeling, docking and dynamics simulations of a non-specific lipid transfer protein from Peganum harmala L.

被引：13

作者：

Shi, Zheng ^{[1
,3
]}

Wang, Zi-jie ^{[1
]}

Xu, Huai-long ^{[1
]}

Tian, Yang ^{[1
]}

Li, Xin ^{[1
]}

Bao, Jin-ku ^{[1
]}

Sun, Su-rong ^{[2
]}

Yue, Bi-song ^{[1
]}

机构：

[1] Sichuan Univ, Sch Life Sci, Minist Educ, Key Lab Bioresources & Ecoenvironm, Chengdu 610064, Peoples R China

[2] Xinjiang Univ, Sch Life Sci & Technol, Xinjiang Key Lab Biol Resources & Genet Engn, Urumqi 830046, Peoples R China

[3] Guizhou Normal Univ, Sch Life Sci, Guiyang 550001, Peoples R China

来源：

COMPUTATIONAL BIOLOGY AND CHEMISTRY | 2013年 / 47卷

基金：

中国国家自然科学基金;

关键词：

Non-specific transfer protein; Structure; Docking; Molecular dynamics simulations; Peganum harmala L; PARTICLE MESH EWALD; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURE; PLANT DEFENSE; BINDING; WHEAT; PURIFICATION; FAMILY; INHIBITION; ALKALOIDS;

D O I：

10.1016/j.compbiolchem.2013.07.001

中图分类号：

Q [生物科学];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Non-specific lipid transfer proteins (ns-LTPs), ubiquitously found in various types of plants, have been well-known to transfer amphiphilic lipids and promote the lipid exchange between mitochondria and microbody. In this study, an in silica analysis was proposed to study ns-LTP in Peganum harmala L, which may belong to ns-LTP1 family, aiming at constructing its three-dimensional structure. Moreover, we adopted MEGA to analyze ns-LTPs and other species phylogenetically, which brought out an initial sequence alignment of ns-LTPs. In addition, we used molecular docking and molecular dynamics simulations to further investigate the affinities and stabilities of ns-LTP with several ligands complexes. Taken together, our results about ns-LTPs and their ligand-binding activities can provide a better understanding of the lipid-protein interactions, indicating some future applications of ns-LTP-mediated transport. (C) 2013 Elsevier Ltd. All rights reserved.

引用

页码：56 / 65

页数：10

共 62 条

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