Tomographic docking suggests the mechanism of auxin receptor TIR1 selectivity.

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

SUBMITTER: Uzunova VV 

PROVIDER: S-EPMC5090058 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature