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• W1985176871 abstract "Many commonly used, structurally diverse, drugs block the human ether-a-go-go-related gene (hERG) K+ channel to cause acquired long QT syndrome, which can lead to sudden death via lethal cardiac arrhythmias. This undesirable side effect is a major hurdle in the development of safe drugs. To gain insight about the structure of hERG and the nature of drug block we have produced structural models of the channel pore domain, into each of which we have docked a set of 20 hERG blockers. In the absence of an experimentally determined three-dimensional structure of hERG, each of the models was validated against site-directed mutagenesis data. First, hERG models were produced of the open and closed channel states, based on homology with the prokaryotic K+ channel crystal structures. The modeled complexes were in partial agreement with the mutagenesis data. To improve agreement with mutagenesis data, a KcsA-based model was refined by rotating the four copies of the S6 transmembrane helix half a residue position toward the C-terminus, so as to place all residues known to be involved in drug binding in positions lining the central cavity. This model produces complexes that are consistent with mutagenesis data for smaller, but not larger, ligands. Larger ligands could be accommodated following refinement of this model by enlarging the cavity using the inherent flexibility about the glycine hinge (Gly648) in S6, to produce results consistent with the experimental data for the majority of ligands tested. Proteins 2007. © 2007 Wiley-Liss, Inc." @default.
• W1985176871 created "2016-06-24" @default.
• W1985176871 creator A5033071006 @default.
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• W1985176871 creator A5051819492 @default.
• W1985176871 creator A5062545559 @default.
• W1985176871 date "2007-04-19" @default.
• W1985176871 modified "2023-09-25" @default.
• W1985176871 title "Drug block of the hERG potassium channel: Insight from modeling" @default.
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• W1985176871 doi "https://doi.org/10.1002/prot.21400" @default.
• W1985176871 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17444521" @default.
• W1985176871 hasPublicationYear "2007" @default.
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