
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.
Models, Molecular, QH301-705.5, Protein Conformation, tomographic docking, Receptors, Cell Surface, Crystallography, X-Ray, Quantitative Biology - Quantitative Methods, Plant Growth Regulators, Biology (General), Quantitative Methods (q-bio.QM), Plant Proteins, Binding Sites, receptor selectivity, Research, QK, Biomolecules (q-bio.BM), Plants, Molecular Docking Simulation, Quantitative Biology - Biomolecules, FOS: Biological sciences, auxin, molecular filter, Protein Binding
Models, Molecular, QH301-705.5, Protein Conformation, tomographic docking, Receptors, Cell Surface, Crystallography, X-Ray, Quantitative Biology - Quantitative Methods, Plant Growth Regulators, Biology (General), Quantitative Methods (q-bio.QM), Plant Proteins, Binding Sites, receptor selectivity, Research, QK, Biomolecules (q-bio.BM), Plants, Molecular Docking Simulation, Quantitative Biology - Biomolecules, FOS: Biological sciences, auxin, molecular filter, Protein Binding
| selected citations These citations are derived from selected sources. This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | 38 | |
| popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network. | Top 10% | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Top 10% | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Top 10% |
