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学科主题: 物理化学
题名: Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance
作者: Liu, Wujun1, 2;  Yang, Wei1, 2;  Zhang, Yixin1, 2;  Zhao, Zongbao Kent1, 2
通讯作者: 刘武军
关键词: Homology modeling ;  Isoprenoid chain ;  Labdenediol diphosphate synthase ;  Molecular docking ;  Quartz crystal microbalance
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2014-12-01
DOI: 10.1007/s00894-014-2527-7
卷: 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
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.
关键词[WOS]: PROTEIN STRUCTURES ;  RECOGNITION ;  INSIGHTS
语种: 英语
WOS记录号: WOS:000345626700015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144062
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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