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Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity

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Uzunova, Veselina V., Quareshy, Mussa, Del Genio, Charo I. and Napier, R. (Richard) (2016) Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity. Open Biology, 6 (10). 160139. doi:10.1098/rsob.160139

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Official URL: http://dx.doi.org/10.1098/rsob.160139

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Abstract

We study the binding of plant hormone IAA on its receptor TIR1 introducing a novel computational method that we call tomographic docking and that accounts for interactions occurring along the depth of the binding pocket. Our results suggest that selectivity is related to constraints that potential ligands encounter on their way from the surface of the protein to their final position at the pocket bottom. Tomographic docking helps develop specific hypotheses about ligand binding, distinguishing binders from non-binders, and suggests that binding is a three-step mechanism, consisting of engagement with a niche in the back wall of the pocket, interaction with a molecular filter which allows or precludes further descent of ligands, and binding on the pocket base. Only molecules that are able to descend the pocket and bind at its base allow the co-receptor IAA7 to bind on the complex, thus behaving as active auxins. Analyzing the interactions at different depths, our new method helps in identifying critical residues that constitute preferred future study targets and in the quest for safe and effective herbicides. Also, it has the potential to extend the utility of docking from ligand searches to the study of processes contributing to selectivity.

Item Type: Journal Article
Alternative Title:
Subjects: Q Science > QK Botany
Divisions: Faculty of Science > Life Sciences (2010- )
Library of Congress Subject Headings (LCSH): Auxin, Tomography
Journal or Publication Title: Open Biology
Publisher: The Royal Society Publishing
ISSN: 2046-2441
Official Date: 1 October 2016
Dates:
DateEvent
1 October 2016Published
22 September 2016Accepted
5 May 2016Submitted
Volume: 6
Number: 10
Article Number: 160139
DOI: 10.1098/rsob.160139
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
Funder: Biotechnology and Biological Sciences Research Council (Great Britain) (BBSRC), Midlands Integrative Biosciences Training Partnership (MIBTP)
Grant number: BB/L009366

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