Square Antiprismatic Chelation Is a Key Determinant for Potassium Ion Selectivity

DATASETS Archives K_DB.tar.gz, MEMB_DB.tar.gz and PDB70.tar.gz contain models of indentified sites for potassium channels (dataset #1), other membrane proteins, excluding potassium channels (dataset #2) and non-membrane proteins form PDB70 (dataset #3). The name of a folder in the dataset corresponds to PDB ID of a protein for which calculation were made. Each folder contain the following files: <PDB_ID>.pdb — the original pdb file. <PDB_ID>.ref — file that contains oxygens and nitrogens from original pdb that were used for scanning. <PDB_ID>_COMBS.txt — combinations of atoms that were used for calculations. <PDB_ID>_alignment_X.pdb — original template that was aligned to the protein atoms. X denotes a number of the alignment. <PDB_ID>_site_X.pdb — this pdb file contains eight atoms that form the site for K+ and which were used for the corresponding alignment X. <PDB_ID>_RES.txt — the combinations of protein atoms that form the site are written in square brackets. The RMSD value for the alignment to this site is written to the right of them. <PDB_ID>_RMSD.log — this file contains RMSD values of the template alignment to the corresponding site. SUPPLEMENTARY TABLES S1-S5 The file Supporting Information_Tables S1-S5.xlsx contain tables S1-S5 for the supporting information from the original paper. These tables describe potassium binding sites indentifieid in potassium channels, other membrane proteins and randomly chosen non-membrane proteins. (See the article text for details)