Structural Basis of Botulinum Toxin Type F Binding to Glycosylated Human SV2A: In Silico Studies at the Periphery of a Lipid Raft
Abstract
:1. Introduction
2. Materials and Methods
2.1. Molecular Modeling and Systems Set Up
2.2. Molecular Dynamics Simulation
2.3. Analysis
2.4. Molecular Modeling of BoNT/F Subtypes
3. Results
3.1. Protein–Protein Contacts between the Complexes BoNT/F1–hSV2Ag and BoNT/A1–hSV2Ag
3.2. Structural Comparison between BoNT/F1 and the Part of BoNT/A1 That Binds to Protein Moiety of hSV2Ag
3.3. Surface-Exposed Aromatic Amino Acids of BoNT/F1 Are Key Residues for Binding to N-Glycan of SV2
3.4. Molecular Details Describing Interaction of BoNT/F1 with Lipid-Raft-Associated GT1b
4. Discussion
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Azzaz, F.; Hilaire, D.; Fantini, J. Structural Basis of Botulinum Toxin Type F Binding to Glycosylated Human SV2A: In Silico Studies at the Periphery of a Lipid Raft. Biomolecules 2022, 12, 1821. https://doi.org/10.3390/biom12121821
Azzaz F, Hilaire D, Fantini J. Structural Basis of Botulinum Toxin Type F Binding to Glycosylated Human SV2A: In Silico Studies at the Periphery of a Lipid Raft. Biomolecules. 2022; 12(12):1821. https://doi.org/10.3390/biom12121821
Chicago/Turabian StyleAzzaz, Fodil, Didier Hilaire, and Jacques Fantini. 2022. "Structural Basis of Botulinum Toxin Type F Binding to Glycosylated Human SV2A: In Silico Studies at the Periphery of a Lipid Raft" Biomolecules 12, no. 12: 1821. https://doi.org/10.3390/biom12121821