Zhang_2020_J.Phys.Chem.B_124_9812

Reference

Title : Interaction Mechanism of the Germination Stimulants Karrikins and Their Receptor ShKAI2iB - Zhang_2020_J.Phys.Chem.B_124_9812
Author(s) : Zhang JL , Liu X , Zhang HX
Ref : J Phys Chem B , 124 :9812 , 2020
Abstract :

The significance of karrikins (KARs) in plant physiology opens a door for their application in the agricultural production. As the first event of the whole signaling pathway, the binding of smoke-derived signal molecules KARs to the receptor protein KAI2 triggers the germination of the primary dormant seeds of all angiosperms, not just the "fire-prone" taxa. In the present study, all-atom molecular dynamics simulations, along with the accurate estimation of the ligand-receptor binding free energy, were used to investigate the atomic level interaction of all the members of the KARs family (from KAR(1) to KAR(6)) with the receptor ShKAI2iB, an intermediate-evolving KAI2 from Striga hermonthica. The calculated binding energy value of KAR(1) to ShKAI2iB, -5.64 kcal/mol, is in good agreement with the available experimental data, -5.67 kcal/mol. The further analysis of the detailed interaction between each KAR and the protein reveals the primary reasons for the difference of the affinity of the diverse ligands with the receptor and displays the regional characteristics of the protein's active site. Our research will not only provide clues for the study of equivalent endogenous phytohormone, but also contribute to the development of synthetic germinating chemicals.

PubMedSearch : Zhang_2020_J.Phys.Chem.B_124_9812
PubMedID: 33089685
Gene_locus related to this paper: strhe-ShHTL3

Related information

Gene_locus strhe-ShHTL3

Citations formats

Zhang JL, Liu X, Zhang HX (2020)
Interaction Mechanism of the Germination Stimulants Karrikins and Their Receptor ShKAI2iB
J Phys Chem B 124 :9812

Zhang JL, Liu X, Zhang HX (2020)
J Phys Chem B 124 :9812