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学科主题物理化学
Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance
Liu, Wujun1,2; Yang, Wei1,2; Zhang, Yixin1,2; Zhao, Zongbao Kent1,2; Liu WJ(刘武军)
关键词Homology Modeling Isoprenoid Chain Labdenediol Diphosphate Synthase Molecular Docking Quartz Crystal Microbalance
刊名JOURNAL OF MOLECULAR MODELING
2014-12-01
DOI10.1007/s00894-014-2527-7
20期:12页:2527
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
类目[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
研究领域[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
关键词[WOS]PROTEIN STRUCTURES ; RECOGNITION ; INSIGHTS
英文摘要Many natural products and biosynthetic intermediates contain isoprenoid chains. Isoprenoid chains are believed to interact with some proteins in the biological systems, but such interactions remain poorly understood. Here labdenediol diphosphate synthase (LPPS) was used as a model to explore the molecular interactions involving isoprenoid chains. Both homology modeling and docking simulation results indicated that binding form between isoprenoid chain and LPPS is dominated by hydrophobic forces in one binding site. The interactions were also examined via quartz crystal microbalance (QCM) technology using synthetic isoprenoid chain-contained probes. The binding constant (1.51 mu M-1), binding site number (n=1) and key amino acid residues (Y196, F262, W266, F301, F308, W398, W439, and Y445) were obtained. Both computational and QCM results suggested that LPPS interacts strongly with farnesyl and geranylgeranyl groups. These interactions are primarily caused by hydrophobic and pi-pi interaction nature. Together, this study provided insightful information to understand molecular interactions between isoprenoid chains and proteins.
语种英语
WOS记录号WOS:000345626700015
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/144062
专题中国科学院大连化学物理研究所
通讯作者Liu WJ(刘武军)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, Div Biotechnol, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
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Liu, Wujun,Yang, Wei,Zhang, Yixin,et al. Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance[J]. JOURNAL OF MOLECULAR MODELING,2014,20(12):2527.
APA Liu, Wujun,Yang, Wei,Zhang, Yixin,Zhao, Zongbao Kent,&刘武军.(2014).Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance.JOURNAL OF MOLECULAR MODELING,20(12),2527.
MLA Liu, Wujun,et al."Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance".JOURNAL OF MOLECULAR MODELING 20.12(2014):2527.
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