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Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity

Veselina V. Uzunova, View ORCID ProfileMussa Quareshy, View ORCID ProfileCharo I. del Genio, View ORCID ProfileRichard M. Napier
doi: https://doi.org/10.1101/081794
Veselina V. Uzunova
School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK
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Mussa Quareshy
School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK
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Charo I. del Genio
School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK
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Richard M. Napier
School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK
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  • ORCID record for Richard M. Napier
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Abstract

We study the binding of plant hormone IAA on its receptor TIR1 introducing a novel computa-tional 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.

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The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY 4.0 International license.
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Posted October 18, 2016.
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Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity
Veselina V. Uzunova, Mussa Quareshy, Charo I. del Genio, Richard M. Napier
bioRxiv 081794; doi: https://doi.org/10.1101/081794
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Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity
Veselina V. Uzunova, Mussa Quareshy, Charo I. del Genio, Richard M. Napier
bioRxiv 081794; doi: https://doi.org/10.1101/081794

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