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We study the binding of plant hormone IAA on its receptor TIR1 introducing anovel computational method that we call tomographic docking and that accountsfor interactions occurring along the depth of the binding pocket. Our resultssuggest that selectivity is related to constraints that potential ligandsencounter on their way from the surface of the protein to their final positionat the pocket bottom. Tomographic docking helps develop specific hypothesesabout ligand binding, distinguishing binders from non-binders, and suggeststhat binding is a three-step mechanism, consisting of engagement with a nichein the back wall of the pocket, interaction with a molecular filter whichallows 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 allowthe co-receptor IAA7 to bind on the complex, thus behaving as active auxins.Analyzing the interactions at different depths, our new method helps inidentifying critical residues that constitute preferred future study targetsand in the quest for safe and effective herbicides. Also, it has the potentialto extend the utility of docking from ligand searches to the study of processescontributing to selectivity.

Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity