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. 2022 Nov 21;12:19986. doi: 10.1038/s41598-022-24695-4

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Ligand–receptor interaction diagrams and representations of the most abundant conformational pose from MD simulation. (A,D) The 3D surface representation of SARS-CoV-2 RdRp colored in yellow. (B,E) Zoomed and rotated perspective of the template-primer RNA in complex with ATP and RTP, respectively. (C,F) The detailed receptor-RNA-ligand contacts of the most abundant conformational pose of ATP and RTP, respectively. Template and primer strands represented in blue and red licorice, respectively. Ligands are colored in green and magnesium ions are represented as pink balls.