Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance

	Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance
	Liu, Wujun 1,2; Yang, Wei 1,2; Zhang, Yixin 1,2; Zhao, Zongbao Kent 1,2
刊名	journal of molecular modeling
	2014-12-01
卷号	20 期号:12 页码:2527
关键词	Homology modeling Isoprenoid chain Labdenediol diphosphate synthase Molecular docking Quartz crystal microbalance
通讯作者	刘武军
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.
学科主题	物理化学
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000345626700015
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/144062]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.(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.