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- W2008172959 abstract "Hemagglutinins (HA's) from duck, swine and human influenza viruses have previously been shown to prefer avian and human glycan receptor analogues with distinct topological profiles, pentasaccharides LSTa (α-2,3 linkage) and LSTc (α-2,6 linkage), in comparative molecular dynamics studies. Based upon detailed analyses of the dynamic motions of the receptor binding domains (RBD's) and interaction energy profiles with individual glycan residues, we have identified approximately 30 residue positions and secondary structural elements (SSE's) in the RBD that present distinct profiles with the receptor analogues. Glycan binding constrained the conformational space sampling by the HA. Electrostatic steering appeared to play a key role in glycan binding specificity. The complex dynamic behaviors of the major SSE and trimeric interfaces with or without bound glycans suggested that networks of interactions might account for species specificity in these low affinity and high avidity (multivalent) interactions between different HA and glycans. Contact frequency, energetic decomposition and H-bond analyses revealed species-specific differences in HA-glycan interaction profiles, not readily discernable from crystal structures alone. Interaction energy profiles indicated that mutation events at the set of residues such as 145, 156, 158 and 222 would favor human or avian receptor analogues, often through interactions with distal asialo-residues. These results correlate well with existing experimental evidence, and suggest new opportunities for simulation-based vaccine and drug development." @default.
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- W2008172959 date "2010-01-01" @default.
- W2008172959 modified "2023-10-16" @default.
- W2008172959 title "Mechanism of Glycan Receptor Recognition and Specificity Switch for Avian, Swine and Human Adapted Influenza Virus Hemagglutinins: A Molecular Dynamics Perspective" @default.
- W2008172959 doi "https://doi.org/10.1016/j.bpj.2009.12.3082" @default.
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