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Elucidation of the binding sites of sodium dodecyl sulfate to beta-lactoglobulin using hydrogen/deuterium exchange mass spectrometry combined with docking simulation
Hu, Wenbing; Liu, Jianan; Luo, Qun; Han, Yumiao; Wu, Kui; Lv, Shuang; Xiong, Shaoxiang; Wang, Fuyi
2011-05-30
Source PublicationRAPID COMMUNICATIONS IN MASS SPECTROMETRY
ISSN0951-4198
Volume25Issue:10Pages:1429-1436
AbstractHydrogen/deuterium exchange mass spectrometry (H/DX MS) has become a powerful tool to investigate protein-protein and protein-ligand interactions, but it is still challenging to localize the interaction regions/sites of ligands with pepsin-resistant proteins such as lipocalins. beta-Lactoglobulin (BLG), a member of the lipocalin family, can bind a variety of small hydrophobic molecules including retinols, retinoic acids, and long linear fatty acids. However, whether the binding site of linear molecules locates in the external groove or internal cavity of BLG is controversial. In this study we used H/DX MS combined with docking simulation to localize the interaction sites of a tested ligand, sodium dodecyl sulfate (SDS), binding to BLG. H/DX MS results indicated that SDS can bind to both the external and the internal sites in BLG. However, neither of the sites is saturated with SDS, allowing a dynamic ligand exchange to occur between the sites at equilibrium state. Docking studies revealed that SDS forms H-bonds with Lys69 in the internal site and Lys138 and Lys141 in the external site in BLG via the sulfate group, and interacts with the hydrophobic residues valine, leucine, isoleucine and methionine within both of the sites via its hydrocarbon tail, stabilizing the BLG-SDS complex. Copyright (C) 2011 John Wiley & Sons, Ltd.
DOI10.1002/rcm.5012
Indexed BySCI
Language英语
WOS IDWOS:000290453000011
PublisherWILEY-BLACKWELL
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/73756
Collection中国科学院化学研究所
Corresponding AuthorWang, Fuyi
AffiliationChinese Acad Sci, Beijing Natl Lab Mol Sci, CAS Key Lab Analyt Chem Living Biosyst, Inst Chem, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Hu, Wenbing,Liu, Jianan,Luo, Qun,et al. Elucidation of the binding sites of sodium dodecyl sulfate to beta-lactoglobulin using hydrogen/deuterium exchange mass spectrometry combined with docking simulation[J]. RAPID COMMUNICATIONS IN MASS SPECTROMETRY,2011,25(10):1429-1436.
APA Hu, Wenbing.,Liu, Jianan.,Luo, Qun.,Han, Yumiao.,Wu, Kui.,...&Wang, Fuyi.(2011).Elucidation of the binding sites of sodium dodecyl sulfate to beta-lactoglobulin using hydrogen/deuterium exchange mass spectrometry combined with docking simulation.RAPID COMMUNICATIONS IN MASS SPECTROMETRY,25(10),1429-1436.
MLA Hu, Wenbing,et al."Elucidation of the binding sites of sodium dodecyl sulfate to beta-lactoglobulin using hydrogen/deuterium exchange mass spectrometry combined with docking simulation".RAPID COMMUNICATIONS IN MASS SPECTROMETRY 25.10(2011):1429-1436.
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