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Type: Journal article
Title: Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P₃ with the pleckstrin homology domain of an oomycete cellulose synthase
Other Titles: Computational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P(3) with the pleckstrin homology domain of an oomycete cellulose synthase
Author: Kuang, G.
Bulone, V.
Tu, Y.
Citation: Scientific Reports, 2016; 6(1):20555-1-20555-11
Publisher: Nature Publishing Group
Issue Date: 2016
ISSN: 2045-2322
Statement of
Guanglin Kuang, Vincent Bulone & Yaoquan Tu
Abstract: Saprolegnia monoica is a model organism to investigate Saprolegnia parasitica, an important oomycete which causes considerable loss in aquaculture every year. S. monoica contains cellulose synthases vital for oomycete growth. However, the molecular mechanism of the cellulose biosynthesis process in the oomycete growth is still poorly understood. Some cellulose synthases of S. monoica, such as SmCesA2, are found to contain a plecsktrin homology (PH) domain, which is a protein module widely found in nature and known to bind to phosphoinositides, a class of signaling compounds involved in many biological processes. Understanding the molecular interactions between the PH domain and phosphoinositides would help to unravel the cellulose biosynthesis process of oomycetes. In this work, the binding profile of PtdIns (3,4,5) P₃, a typical phosphoinositide, with SmCesA2-PH was studied by molecular docking, molecular dynamics and metadynamics simulations. PtdIns (3,4,5) P₃ is found to bind at a specific site located at β1, β2 and β1-β2 loop of SmCesA2-PH. The high affinity of PtdIns (3,4,5) P₃ to SmCesA2-PH is contributed by the free phosphate groups, which have electrostatic and hydrogen-bond interactions with Lys88, Lys100 and Arg102 in the binding site.
Keywords: Saprolegnia
Phosphatidylinositol Phosphates
Computer Simulation
Pleckstrin Homology Domains
Rights: This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
DOI: 10.1038/srep20555
Grant ID: SNIC2014-1-326
Appears in Collections:Agriculture, Food and Wine publications
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