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Exploration of nucleoprotein α-MoRE and XD interactions of Nipah and Hendra viruses

Abstract : Henipavirus, including Hendra virus (HeV) and Nipah virus (NiV), is a newly discovered human pathogen genus. The nucleoprotein of Henipavirus contains an α-helical molecular recognition element (α-MoRE) that folds upon binding to the X domain (XD) of the phosphoprotein (P). In order to explore the conformational dynamics of free α-MoREs and the underlying binding-folding mechanism with XD, atomic force field-based and hybrid structure-based MD simulations were carried out. In our empirical force field-based simulations, characteristic structures and helicities of α-MoREs reveal the co-existence of partially structured and disordered conformations, as in the case of the well characterized cognate measles virus (MeV) α-MoRE. In spite of their overall similarity, the two α-MoREs display subtle helicity differences in their C-terminal region, but much different from that of MeV. For the α-MoRE/XD complexes, the results of our hybrid structure-based simulations provide the coupled binding-folding landscapes, and unveil a wide conformational selection mechanism at early binding stages, followed by a final induce-fit mechanism selection process. However, the HeV and NiV complexes have a lower binding barrier compared to that of MeV. Moreover, the HeV α-MoRE/XD complex shows much less coupling effects between binding and folding compared to that from both NiV and MeV. Our analysis revealed that contrary to NiV and MeV, the N- and C-terminal regions of the HeV α-MoRE maintains a low helicity also in the bound form.
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https://hal-amu.archives-ouvertes.fr/hal-02094560
Contributor : Yves Bourne <>
Submitted on : Tuesday, April 9, 2019 - 5:05:24 PM
Last modification on : Tuesday, March 17, 2020 - 3:18:50 AM

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Xu Xu, Wenting Chu, Xiakun Chu, Liufang Xu, Sonia Longhi, et al.. Exploration of nucleoprotein α-MoRE and XD interactions of Nipah and Hendra viruses. Journal of Molecular Modeling, Springer Verlag (Germany), 2018, 24 (5), pp.113. ⟨10.1007/s00894-018-3643-6⟩. ⟨hal-02094560⟩

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