Abstract:
:Survivin, the smallest inhibitor of apoptosis protein (IAP), is a valid target for cancer research. It mediates both the apoptosis pathway and the cell cycle and has been proposed to form a complex with the cyclin-dependent kinase protein CDK4. The resulting complex transports CDK4 from the cytosol to the nucleus, where CDK4 participates in cell division. Survivin has been recognized as a node protein that interacts with several partners; disruption of the formed complexes can lead to new anticancer compounds. We propose a rational model of the survivin/CDK4 complex that fulfills the experimental evidence and that can be used for structure-based design of inhibitors modifying its interface recognition. In particular, the suggested complex involves the alpha helical domain of survivin and resembles the mode of binding of survivin in the survivin/borealin X-ray structure. The proposed model has been obtained by combining protein-protein docking, fractal-based shape complementarity, electrostatics studies and extensive molecular dynamics simulations.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Selent J,Kaczor AA,Guixà-González R,Carrió P,Pastor M,Obiol-Pardo Cdoi
10.1007/s00894-012-1705-8subject
Has Abstractpub_date
2013-04-01 00:00:00pages
1507-14issue
4eissn
1610-2940issn
0948-5023journal_volume
19pub_type
杂志文章abstract::The adsorption behavior of sulfur-based toxic gases (H2S and SO2) on armchair silicene nanoribbons (ASiNRs) was investigated using first-principles density functional theory (DFT). Being a zero band gap material, application of bulk silicene is limited in nanoelectronics, despite its high carrier mobility. By restrict...
journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2018-03-16 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2020-03-07 00:00:00
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pub_type: 杂志文章
doi:10.1007/s00894-008-0337-5
更新日期:2008-10-01 00:00:00
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pub_type: 杂志文章
doi:10.1007/s00894-019-3932-8
更新日期:2019-01-31 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2014-03-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-010-0787-4
更新日期:2010-11-01 00:00:00
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更新日期:2019-08-26 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2019-04-05 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-012-1609-7
更新日期:2013-02-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-017-3479-5
更新日期:2017-10-16 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-015-2792-0
更新日期:2015-09-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2017-12-18 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-017-3279-y
更新日期:2017-04-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-018-3868-4
更新日期:2018-11-09 00:00:00
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更新日期:2013-05-01 00:00:00
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更新日期:2018-05-07 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-013-1964-z
更新日期:2013-10-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2013-01-01 00:00:00
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journal_title:Journal of molecular modeling
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更新日期:2016-01-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2008-11-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-014-2254-0
更新日期:2014-06-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2013-07-01 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2007-09-01 00:00:00