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Biophys J, June 2000, p. 2929-2942, Vol. 78, No. 6
Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, Oxford OX1 3QU, United Kingdom
A homology model has been generated for the pore-forming
domain of Kir6.2, a component of an ATP-sensitive K channel, based on
the x-ray structure of the bacterial channel KcsA. Analysis of the
lipid-exposed and pore-lining surfaces of the model reveals them to be
compatible with the known features of membrane proteins and Kir
channels, respectively. The Kir6.2 homology model was used as the
starting point for nanosecond-duration molecular dynamics simulations
in a solvated phospholipid bilayer. The overall drift from the model
structure was comparable to that seen for KcsA in previous similar
simulations. Preliminary analysis of the interactions of the Kir6.2
channel model with K+ ions and water molecules during these
simulations suggests that concerted single-file motion of
K+ ions and water through the selectivity filter occurs.
This is similar to such motion observed in simulations of KcsA. This
suggests that a single-filing mechanism is conserved between different K channel structures and may be robust to changes in simulation details. Comparison of Kir6.2 and KcsA suggests some degree of flexibility in the filter, thus complicating models of ion selectivity based upon a rigid filter.
Biophys J, June 2000, p. 2929-2942, Vol. 78, No. 6
© 2000 by the Biophysical Society 0006-3495/00/06/2929/14 $2.00
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