Document Detail

Challenge of large-scale motion for residual dipolar coupling based analysis of configuration: the case of fibrosterol sulfate A.
MedLine Citation:
PMID:  21776994     Owner:  NLM     Status:  MEDLINE    
Fibrosterol sulfate A is a polysulfated bis-steroid with an atypical side chain. Due to the flexibility of the linker, large-scale motions that change dramatically the shape of the entire molecule are expected. Such motions pose major challenges to the structure elucidation and the correct determination of configuration. In this study, we will describe the determination of the relative configuration of fibrosterol sulfate A through a residual dipolar coupling based multiple alignment tensor analysis complemented by molecular dynamics. For completeness, we applied also the single tensor approach which is unreliable due to the large-scale motions and compare the results.
Han Sun; Uwe M Reinscheid; Emily L Whitson; Edward J d'Auvergne; Chris M Ireland; Armando Navarro-Vázquez; Christian Griesinger
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Publication Detail:
Type:  Journal Article; Research Support, N.I.H., Extramural; Research Support, Non-U.S. Gov't     Date:  2011-08-23
Journal Detail:
Title:  Journal of the American Chemical Society     Volume:  133     ISSN:  1520-5126     ISO Abbreviation:  J. Am. Chem. Soc.     Publication Date:  2011 Sep 
Date Detail:
Created Date:  2011-09-14     Completed Date:  2012-01-10     Revised Date:  2013-06-28    
Medline Journal Info:
Nlm Unique ID:  7503056     Medline TA:  J Am Chem Soc     Country:  United States    
Other Details:
Languages:  eng     Pagination:  14629-36     Citation Subset:  IM    
Department of NMR Based Structural Biology, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 Göttingen, Germany.
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MeSH Terms
Magnetic Resonance Spectroscopy
Molecular Conformation
Molecular Dynamics Simulation*
Sterols / chemistry*
Grant Support
CA 36633/CA/NCI NIH HHS; R01 CA036622-28/CA/NCI NIH HHS
Reg. No./Substance:
0/Sterols; 0/fibrosterol sulfate A

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