Computational Analysis of the Interaction Energies between Amino Acid Residues of the Measles Virus Hemagglutinin and Its Receptors

Viruses
Fengqi XuTadashi Maruyama

Abstract

Measles virus (MV) causes an acute and highly devastating contagious disease in humans. Employing the crystal structures of three human receptors, signaling lymphocyte-activation molecule (SLAM), CD46, and Nectin-4, in complex with the measles virus hemagglutinin (MVH), we elucidated computationally the details of binding energies between the amino acid residues of MVH and those of the receptors with an ab initio fragment molecular orbital (FMO) method. The calculated inter-fragment interaction energies (IFIEs) revealed a number of significantly interacting amino acid residues of MVH that played essential roles in binding to the receptors. As predicted from previously reported experiments, some important amino-acid residues of MVH were shown to be common but others were specific to interactions with the three receptors. Particularly, some of the (non-polar) hydrophobic residues of MVH were found to be attractively interacting with multiple receptors, thus indicating the importance of the hydrophobic pocket for intermolecular interactions (especially in the case of Nectin-4). In contrast, the electrostatic interactions tended to be used for specific molecular recognition. Furthermore, we carried out FMO calculations for in silic...Continue Reading

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Citations

Aug 11, 2019·Viruses·Meera PrajapatiZhidong Zhang
Jul 25, 2020·Journal of Molecular Graphics & Modelling·Shigenori TanakaTadashi Maruyama
Jun 17, 2020·Journal of Chemical Information and Modeling·Ryo HatadaShigenori Tanaka
Aug 29, 2019·Journal of Chemical Theory and Computation·Dmitri G Fedorov
May 26, 2020·The Journal of Physical Chemistry. a·Dmitri G Fedorov

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Methods Mentioned

BETA
X-ray

Software Mentioned

MP
AMBER
Molecular Operating Environment ( MOE
FMO
MOE
ABINIT
IFIE

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