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Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation
Su, JG; Zhao, SX; Wang XF(王晓峰); Li JY(李敬源); Wang, XF; Li, CH; Li, JY
2016
发表期刊JOURNAL OF MOLECULAR MODELING
卷号22期号:8
通讯作者李敬源
文章类型期刊论文
摘要Regulation of the mechanical properties of proteins plays an important role in many biological processes, and sheds light on the design of biomaterials comprised of protein. At present, strategies to regulate protein mechanical stability focus mainly on direct modulation of the force-bearing region of the protein. Interestingly, the mechanical stability of GB1 can be significantly enhanced by the binding of Fc fragments of human IgG antibody, where the binding site is distant from the force-bearing region of the protein. The mechanism of this long-range allosteric control of protein mechanics is still elusive. In this work, the impact of ligand binding on the mechanical stability of GB1 was investigated using steered molecular dynamics simulation, and a mechanism underlying the enhanced protein mechanical stability is proposed. We found that the external force causes deformation of both force-bearing region and ligand binding site. In other words, there is a long-range coupling between these two regions. The binding of ligand restricts the distortion of the binding site and reduces the deformation of the force-bearing region through a long-range allosteric communication, which thus improves the overall mechanical stability of the protein. The simulation results are very consistent with previous experimental observations. Our studies thus provide atomic-level insights into the mechanical unfolding process of GB1, and explain the impact of ligand binding on the mechanical properties of the protein through long-range allosteric regulation, which should facilitate effective modulation of protein mechanical properties.
关键词Protein mechanics Mechanical unfolding Allosteric regulation Force-bearing Ligand binding Steered molecular dynamics simulation
DOI10.1007/s00894-016-3052-7
关键词[WOS]FORCE SPECTROSCOPY REVEALS ; IMMUNOGLOBULIN DOMAINS ; TITIN ; INSIGHTS ; DESIGN ; NAMD ; FOLD
语种英语
WOS类目Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS记录号WOS:000381203500018
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260398
专题多学科研究中心
作者单位中国科学院高能物理研究所
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Su, JG,Zhao, SX,Wang XF,et al. Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation[J]. JOURNAL OF MOLECULAR MODELING,2016,22(8).
APA Su, JG.,Zhao, SX.,王晓峰.,李敬源.,Wang, XF.,...&Li, JY.(2016).Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation.JOURNAL OF MOLECULAR MODELING,22(8).
MLA Su, JG,et al."Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation".JOURNAL OF MOLECULAR MODELING 22.8(2016).
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