Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/150707
Title: Molecular mechanism of ligand bindings to Zika virus at SAM site
Authors: Liu, Xiao
Zhao, Yang
Zhang, John Z. H.
Keywords: Engineering::Materials
Issue Date: 2019
Source: Liu, X., Zhao, Y. & Zhang, J. Z. H. (2019). Molecular mechanism of ligand bindings to Zika virus at SAM site. Chemical Physics Letters, 735, 136771-. https://dx.doi.org/10.1016/j.cplett.2019.136771
Journal: Chemical Physics Letters
Abstract: We investigated residue-specific binding free energies using computational alanine scanning with interaction entropy method to identify hot-spots and unravel molecular basis in 3 ligand bindings to Zika SAM binding site. This approach allows one to obtain quantitatively residue-specific contributions to protein-ligand binding free energy. Our computational analysis identified four major residues, W87, I147, H110, and K105 that contribute most to the ZIKV bindings to both SAH and SFG ligands. There are two additional residues, R160 and R163, that also contribute significantly to the binding. Finally, the computed total binding free energies are in good agreement with experimentally measured data.
URI: https://hdl.handle.net/10356/150707
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2019.136771
Rights: © 2019 Elsevier B.V. All rights reserved
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:MSE Journal Articles

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