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. 2022 Jun 28;122(8):1361–1368. doi: 10.1055/a-1772-1069

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The Author(s). This is an open access article published by Thieme under the terms of the Creative Commons Attribution-NonDerivative-NonCommercial License, permitting copying and reproduction so long as the original work is given appropriate credit. Contents may not be used for commercial purposes, or adapted, remixed, transformed or built upon. ( https://creativecommons.org/licenses/by-nc-nd/4.0/ )

This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivatives License, which permits unrestricted reproduction and distribution, for non-commercial purposes only; and use and reproduction, but not distribution, of adapted material for non-commercial purposes only, provided the original work is properly cited.

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Fig. 6 — Katacine binds to the same binding site as rhodocytin based on molecular binding site prediction. Molecular docking has been performed using AutoDock vina and ADT for protein preparation. Grid boxes for binding prediction have covered the extracellular domain of CLEC-2, using the crystal structure of human CLEC-2 (PDB: 2C6U). Katacine can bind to a positive charge surface rich of arginine in the CLEC-2 extracellular domain (Arg-107, Arg-118, Arg-152, Arg-157) previously reported as the binding site for podoplanin and rhodocytin (enclosed in a red circle ), with a predicted binding energy of −6.6 kcal/mol. ADT, AutoDock tools.