title: Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor.
abstract: Gibberellins (GAs) are phytohormones essential for many developmental processes in plants. In this work, fundamental mechanism of hormone perception by receptor GID1 has been studied by performing computational simulations, revealing a new GA-binding channel of GID1 and a novel hormone perception mechanism involving only one conformational state of GID1. The novel hormone perception mechanism demonstrated here is remarkably different from the previously proposed/speculated mechanism [Murase et al., Nature 2008, 456, 459] involving two conformational states ("OPEN" and "CLOSED") of GID1. According to the new perception mechanism, GA acts as a "conformational stabilizer," rather than the previously speculated "allosteric inducer," to induce the recognition of protein DELLA by GID1. The novel mechanistic insights obtained in this study provide a new starting point for further studies on the detailed molecular mechanisms of GID1 interacting with DELLA and various hormones and for mechanism-based rational design of novel, potent growth regulators that target crops and ornamental plants.
authors.affiliation: Key Laboratory of Pesticide and Chemical Biology of Ministry of Education, College of Chemistry, Central China Normal University, Wuhan 430079, People's Republic of China.
authors.forename: Ge-Fei
authors.initials: GF
authors.lastname: Hao
authors.forename: Sheng-Gang
authors.initials: SG
authors.lastname: Yang
authors.forename: Guang-Fu
authors.initials: GF
authors.lastname: Yang
authors.forename: Chang-Guo
authors.initials: CG
authors.lastname: Zhan
mesh_terms: D017360:Arabidopsis / Q000737:chemistry / Q000378:metabolism*; D029681:Arabidopsis Proteins / Q000737:chemistry / Q000378:metabolism*; D005875:Gibberellins / Q000378:metabolism*; D008958:Models, Molecular; D010937:Plant Growth Regulators / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation; D011956:Receptors, Cell Surface / Q000737:chemistry / Q000378:metabolism*; D015398:Signal Transduction; D013816:Thermodynamics
chemical_list: D029681:Arabidopsis Proteins; C512225:GID1a protein, Arabidopsis; D005875:Gibberellins; D010937:Plant Growth Regulators; D011956:Receptors, Cell Surface
keywords: binding free energy; gibberellin; hormone perception mechanism; plant hormone; protein-ligand interaction