Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation

de Souza, João V.; Kondal, Matthew; Zaborniak, Piotr; Cairns, Ryland; Bronowska, Agnieszka K.

doi:10.3390/ijms22041806

Open AccessArticle

Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation

by

João V. de Souza

^1,*,

Matthew Kondal

¹,

Piotr Zaborniak

¹,

Ryland Cairns

²

and

Agnieszka K. Bronowska

^1,*

¹

School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, UK

²

Fontus Environmental, High Garth, Thirsk YO7 3PX, UK

^*

Authors to whom correspondence should be addressed.

Int. J. Mol. Sci. 2021, 22(4), 1806; https://doi.org/10.3390/ijms22041806

Submission received: 17 January 2021 / Revised: 2 February 2021 / Accepted: 8 February 2021 / Published: 11 February 2021

(This article belongs to the Section Molecular Plant Sciences)

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Abstract

Phytosulfokine (PSK) is a phytohormone responsible for cell-to-cell communication in plants, playing a pivotal role in plant development and growth. The binding of PSK to its cognate receptor, PSKR1, is modulated by the formation of a binding site located between a leucine-rich repeat (LRR) domain of PSKR1 and the loop located in the receptor’s island domain (ID). The atomic resolution structure of the extracellular PSKR1 bound to PSK has been reported, however, the intrinsic dynamics of PSK binding and the architecture of the PSKR1 binding site remain to be understood. In this work, we used atomistic molecular dynamics (MD) simulations and free energy calculations to elucidate how the PSKR1 island domain (ID) loop forms and binds PSK. Moreover, we report a novel “druggable” binding site which could be exploited for the targeted modulation of the PSKR1-PSK binding by small molecules. We expect that our results will open new ways to modulate the PSK signalling cascade via small molecules, which can result in new crop control and agricultural applications.

Keywords: phytosulfokine receptor 1; island loop; metadynamics; molecular dynamics; crop control; Plant Hormone

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MDPI and ACS Style

de Souza, J.V.; Kondal, M.; Zaborniak, P.; Cairns, R.; Bronowska, A.K. Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation. Int. J. Mol. Sci. 2021, 22, 1806. https://doi.org/10.3390/ijms22041806

AMA Style

de Souza JV, Kondal M, Zaborniak P, Cairns R, Bronowska AK. Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation. International Journal of Molecular Sciences. 2021; 22(4):1806. https://doi.org/10.3390/ijms22041806

Chicago/Turabian Style

de Souza, João V., Matthew Kondal, Piotr Zaborniak, Ryland Cairns, and Agnieszka K. Bronowska. 2021. "Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation" International Journal of Molecular Sciences 22, no. 4: 1806. https://doi.org/10.3390/ijms22041806

APA Style

de Souza, J. V., Kondal, M., Zaborniak, P., Cairns, R., & Bronowska, A. K. (2021). Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation. International Journal of Molecular Sciences, 22(4), 1806. https://doi.org/10.3390/ijms22041806

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Controlling the Heterodimerisation of the Phytosulfokine Receptor 1 (PSKR1) via Island Loop Modulation

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