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  Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries

Tsai, Y.-X., Chang, N.-E., Reuter, K., Chang, H.-T., Yang, T.-J., von Bülow, S., et al. (2024). Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell, 187(5), 1296-1311. doi:10.1016/j.cell.2024.01.034.

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Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries.pdf (beliebiger Volltext), 16MB
 
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Tsai, Yu-Xi, Autor
Chang, Ning-En, Autor
Reuter, Klaus1, Autor           
Chang, Hao-Ting, Autor
Yang, Tzu-Jing, Autor
von Bülow, Sören , Autor
Sehrawat, Vidhi, Autor
Zerrouki, Noémie, Autor
Tuffery, Matthieu, Autor
Gecht, Michael, Autor
Grothaus, Isabell Louise, Autor
Ciacchi, Lucio Colombi, Autor
Wang, Yong-Sheng, Autor
Hsu, Min-Feng, Autor
Khoo, Kay-Hooi, Autor
Hummer, Gerhard, Autor
Hsu, Shang-Te Danny, Autor
Hanus, Cyril, Autor
Sikora, Mateusz, Autor
Affiliations:
1Max Planck Computing and Data Facility, Max Planck Society, ou_2364734              

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 Zusammenfassung: Most membrane proteins are modified by covalent addition of complex sugars through N- and O-glycosylation. Unlike proteins, glycans do not typically adopt specific secondary structures and remain very mobile, shielding potentially large fractions of protein surface. High glycan conformational freedom hinders complete structural elucidation of glycoproteins. Computer simulations may be used to model glycosylated proteins but require hundreds of thousands of computing hours on supercomputers, thus limiting routine use. Here, we describe GlycoSHIELD, a reductionist method that can be implemented on personal computers to graft realistic ensembles of glycan conformers onto static protein structures in minutes. Using molecular dynamics simulation, small-angle X-ray scattering, cryoelectron microscopy, and mass spectrometry, we show that this open-access toolkit provides enhanced models of glycoprotein structures. Focusing on N-cadherin, human coronavirus spike proteins, and gamma-aminobutyric acid receptors, we show that GlycoSHIELD can shed light on the impact of glycans on the conformation and activity of complex glycoproteins.

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 Datum: 2024-02-29
 Publikationsstatus: Online veröffentlicht
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 Identifikatoren: DOI: 10.1016/j.cell.2024.01.034
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Titel: Cell
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Cambridge, Mass. : Cell Press
Seiten: - Band / Heft: 187 (5) Artikelnummer: - Start- / Endseite: 1296 - 1311 Identifikator: ISSN: 0092-8674
CoNE: https://pure.mpg.de/cone/journals/resource/954925463183