Interaction Mechanism of the Germination Stimulants Karrikins and Their Receptor ShKAI2iB.

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 KAR1 to KAR6) with the receptor ShKAI2iB, an intermediate-evolving KAI2 from Striga hermonthica. The calculated binding energy value of KAR1 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.