Potassium channels: a computer prediction of structure and selectivity.

Model structures for the pore of the potassium channels Shaker and ROMK1 are predicted. The models arise from computer simulations and suggest reasons for the striking selectivity of these channels for K+ and the blocking of ROMK1 by internal Mg2+. The modelled structure of the Shaker pore is supported by mutagenesis data. The mutagenesis experiments indicate the side chains responsible for binding to blocking agents [tetraethylammonium (TEA) and charybdotoxin (CTX)] and the model has these side chains suitably oriented for binding. An aromatic K+ binding site part way down the pore is also predicted by the Shaker pore model.