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. 2014 Jan 28;54(2):601–612. doi: 10.1021/ci400707h

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Spatial arrangement of Y652 (pink) and F656 (blue) side chains in hERG pore homology models built onto the crystal structures of MthK (1LNQ) and putative inactivated states of KcsA (3F5W) and (3F7V). Each of the 5 side chain rotamers sampled in GOLD docking runs is shown. This does not represent the full side chain flexibility sampled in GOLD since each bond rotation within each rotamer samples an additional range of angles (of between 10 and 20 ^o around the specified rotamer torsion angle).^35,36 Flexidock samples a somewhat extended set of side chain conformations since free torsional rotation is allowed for Y652 and F656 side chains.