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 — the original pdb file.

.ref — file that contains oxygens and nitrogens from original pdb that were used for scanning.

_COMBS.txt — combinations of atoms that were used for calculations.

_alignment_X.pdb — original template that was aligned to the protein atoms. X denotes a number of the alignment.

_site_X.pdb — this pdb file contains eight atoms that form the site for K+ and which were used for the corresponding alignment X.

_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.

_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)