Abstract:
:Molecular mechanics and molecular dynamics studies are performed to investigate the conformational preference of cell surface higher gangliosides (GT1A and GT1B) and their interaction with Cholera Toxin. The water mediated hydrogen bonding network exists between sugar residues in gangliosides. An integrated molecular modeling, molecular mechanics, and molecular dynamics calculation of cholera toxin complexed with GT1A and GT1B reveal that, the active site of cholera toxin can accommodate these higher gangliosides. Direct and water mediated hydrogen bonding interactions stabilize these binding modes and play an essential role in defining the order of specificity for different higher ganglioside towards cholera toxin. This study identifies that the binding site of cholera toxin is shallow and can accommodate a maximum of two NeuNAc residues. The NeuNAc binding site of cholera toxin may be crucial for the design of inhibitors that can prevent the infection of cholera.
journal_name
J Biomol Struct Dynjournal_title
Journal of biomolecular structure & dynamicsauthors
Sharmila DJ,Veluraja Kdoi
10.1080/07391102.2006.10507089subject
Has Abstractpub_date
2006-06-01 00:00:00pages
641-56issue
6eissn
0739-1102issn
1538-0254pii
d=3024&c=4203&p=13964&do=detailjournal_volume
23pub_type
杂志文章abstract::Self-association of α-synuclein (αS) into pathogenic oligomeric species and subsequent formation of highly ordered amyloid fibrils is linked to the Parkinson's disease. So most of the recent studies are now focused on the development of potential therapeutic strategies against this debilitating disease. β-synuclein (β...
journal_title:Journal of biomolecular structure & dynamics
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doi:10.1080/07391102.2016.1254119
更新日期:2017-11-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2014.956149
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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更新日期:1993-06-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2018.1559765
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2008.10507202
更新日期:2008-04-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2013.823564
更新日期:2014-01-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2018.1456362
更新日期:2019-03-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章,评审
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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更新日期:1991-08-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 信件
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journal_title:Journal of biomolecular structure & dynamics
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更新日期:2018-02-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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更新日期:1992-10-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
doi:10.1080/07391102.2019.1695670
更新日期:2020-10-01 00:00:00
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journal_title:Journal of biomolecular structure & dynamics
pub_type: 杂志文章
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更新日期:2018-06-01 00:00:00