Square Antiprismatic Chelation Is a Key Determinant for Potassium Ion Selectivity

Files presented here are archives KDB.tar.gz, MEMB_DB.tar.gz and PDB70.tar.gz.

Archives  KDB.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.