All 174 structures of SARS-CoV-2 S-protein in complex with a ligand released on the PDB between the 1st January 2021 and the 13th May 2021 were categorised by ligand type: hACE2, antibody Fab fragments, VHH antibody fragments or de novo designed peptide scaffolds. Information concerning the method by which the structures were determined and their resolution were retrieved from the PDB. The categorisation of ligands by S-protein binding site were achieved by visual analysis of all the structures using molecular visualisation software PyMOL, in which no new binding sites were found beyond those already categorised for the structures released on the PDB until the 1st January 2021 (10.5281/zenodo.5503855). The Pure project is funded by the European Union’s Horizon 2020 program under grant agreement No. 899732.

{"references": ["https://www.rcsb.org/", "https://doi.org/10.1093/nar/28.1.235", "PyMOL - The PyMOL Molecular Graphics System, Version 2.0 Schr\u00f6dinger, LLC.", "Carlos Costa, Arm\u00e9nio JM Barbosa, Ana Margarida GC Dias, & Ana Cec\u00edlia A. Roque. (2021). List of the structures of S-protein in complex with ligands deposited in the Protein Data Bank until the 1st January 2021. (1.0.0) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5503855"]}