Molecular Determinants Elucidate the Selectivity in Abscisic Acid Receptor and HAB1 Protein Interactions.

Jing-Fang Yang,Chen-Yang Jia,Chun-Yan Yin,Guang-Fu Yang,Di Wang,Ge-Fei Hao

doi:10.3389/fchem.2020.00425

Abstract

The abscisic acid (ABA), as a pivotal plant hormone, plays a key role in controlling the life cycle and adapting to the environmental stresses. The receptors of ABA are the Pyrabactin resistance/Pyrabactin resistance-like/regulatory component of ABA receptors (PYR/PYL/RCAR, PYLs for simplicity), which regulate the protein phosphatase 2Cs (PP2Cs) in the signal pathway. As an important ABA-mimicking ligand, Pyrabactin shows the activation function to parts of members of PYLs, such as PYR1 and PYL1. Due to the antagonism of Pyrabactin to PYL2, it was used as a probe to discover a part of ABA receptors. Since then, many researchers have been trying to find out the determinants of the selective regulation of PYLs and PP2Cs interaction. However, the roles of residues on the selective regulation of PYR1/PYL2 and PP2Cs interaction induced by Pyrabactin are still ambiguous. This research investigated the selective activation mechanism of Pyrabactin through the sequence alignment, molecular docking, molecular dynamics simulation, and binding free energy calculation. Furthermore, the electrostatic and hydrophobic interaction differences induced by Pyrabactin and agonists were compared. The results indicate that Leu137/Val114, Ser85/Ser89, and Gly86/Gly90 from the pocket and gate of PYR1/PYL2 are the vital residues for the selective activation of Pyrabactin. Meanwhile, the electrostatic interaction between PP2Cs and PYLs complexed with agonists was improved. This mechanism provides strong support for the design of selective agonists and antagonists.

Highlights

Drought stress is a severe abiotic stress, which may lower the crop yield of the world (Vishwakarma et al, 2017; Zhang et al, 2018)
The crystal structures of PYR1 (ABA)-HAB1 (PDB ID: 3QN1) (Dupeux et al, 2011), PYL1 (Pyrabactin)-ABI1 (PDB ID: 3NMN) (Melcher et al, 2010), PYL2 (ABA)-HAB1 (PDB ID: 3KB3) (Melcher et al, 2009), PYL2 (AM1)-HAB1 (PDB ID: 4LA7) (Okamoto et al, 2013), and PYL2 (AMF4)-HAB1 (PDB ID: 5VSR) (Cao et al, 2017) downloaded from the Protein Data Bank (PDB) database were superimposed and analyzed by Pymol software (Berman et al, 2000; DeLano, 2002), some of which were used for molecular docking and molecular dynamics (MD)
We studied the selective activation mechanism of PYLs through the sequence alignment, molecular dynamics simulation, and binding free energy calculation methods

Summary

Introduction

Drought stress is a severe abiotic stress, which may lower the crop yield of the world (Vishwakarma et al, 2017; Zhang et al, 2018). The phytohormone abscisic acid (ABA), as an antistress regulator, has aroused widespread concern (Park et al, 2009). It regulates many aspects of plant growth and development and responds to environmental stresses (e.g., drought, salinity, cold, and UV radiation) (Verma et al, 2016). The bona fide ABA receptor and the regulation mechanism were discovered and understood in 2009 (Ma et al, 2009; Park et al, 2009; Pennisi, 2009). As a gate-lock mechanism, it offers a key clue for the discovery of ABA mimic molecule and plays a pivotal role in revealing some specific regulation pathways

Methods

Results

Conclusion