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Article

Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus

1
Department of Chemistry, Rikkyo University, Nishi-Ikebukuro, Toshima, Tokyo 171-8501, Japan
2
Graduate School of Integrated Pharmaceutical and Nutritional Sciences, University of Shizuoka, 52-1 Yada, Suruga, Shizuoka 422-8526, Japan
3
PREST, Japan Science and Technology Agency, Saitama, Kawaguchi 332-0012, Japan
4
Department of Virology 3, National Institute of Infectious Diseases (NIID), Musashimurayama 208-0011, Japan
5
Center for Computational Sciences, University of Tsukuba, 1–1–1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
*
Authors to whom correspondence should be addressed.
Academic Editor: Jan Brezovsky
Molecules 2021, 26(5), 1262; https://doi.org/10.3390/molecules26051262
Received: 31 January 2021 / Revised: 18 February 2021 / Accepted: 22 February 2021 / Published: 26 February 2021
(This article belongs to the Section Computational and Theoretical Chemistry)
Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the n-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown, partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables the formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable the determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility. View Full-Text
Keywords: canine distemper virus; signaling lymphocytic activation molecule; fragment molecular orbital calculation; molecular dynamics simulation canine distemper virus; signaling lymphocytic activation molecule; fragment molecular orbital calculation; molecular dynamics simulation
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MDPI and ACS Style

Yamamoto, Y.; Nakano, S.; Seki, F.; Shigeta, Y.; Ito, S.; Tokiwa, H.; Takeda, M. Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus. Molecules 2021, 26, 1262. https://doi.org/10.3390/molecules26051262

AMA Style

Yamamoto Y, Nakano S, Seki F, Shigeta Y, Ito S, Tokiwa H, Takeda M. Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus. Molecules. 2021; 26(5):1262. https://doi.org/10.3390/molecules26051262

Chicago/Turabian Style

Yamamoto, Yuta, Shogo Nakano, Fumio Seki, Yasuteru Shigeta, Sohei Ito, Hiroaki Tokiwa, and Makoto Takeda. 2021. "Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus" Molecules 26, no. 5: 1262. https://doi.org/10.3390/molecules26051262

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