DICP OpenIR
Subject Area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)
KeywordHomology Modeling Isoprenoid Chain Labdenediol Diphosphate Synthase Molecular Docking Quartz Crystal Microbalance
Source PublicationJOURNAL OF MOLECULAR MODELING
2014-12-01
DOI10.1007/s00894-014-2527-7
Volume20Issue:12Pages:2527
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS KeywordPROTEIN STRUCTURES ; RECOGNITION ; INSIGHTS
AbstractMany 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.
Language英语
WOS IDWOS:000345626700015
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/144062
Collection中国科学院大连化学物理研究所
Corresponding AuthorLiu WJ(刘武军)
Affiliation1.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
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,&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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