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120 related items for PubMed ID: 22989185

  • 1. Modeling of open, closed, and open-inactivated states of the hERG1 channel: structural mechanisms of the state-dependent drug binding.
    Durdagi S, Deshpande S, Duff HJ, Noskov SY.
    J Chem Inf Model; 2012 Oct 22; 52(10):2760-74. PubMed ID: 22989185
    [Abstract] [Full Text] [Related]

  • 2. Interaction simulation of hERG K+ channel with its specific BeKm-1 peptide: insights into the selectivity of molecular recognition.
    Yi H, Cao Z, Yin S, Dai C, Wu Y, Li W.
    J Proteome Res; 2007 Feb 22; 6(2):611-20. PubMed ID: 17269718
    [Abstract] [Full Text] [Related]

  • 3. Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain.
    Durdagi S, Duff HJ, Noskov SY.
    J Chem Inf Model; 2011 Feb 28; 51(2):463-74. PubMed ID: 21241063
    [Abstract] [Full Text] [Related]

  • 4. APETx1 from sea anemone Anthopleura elegantissima is a gating modifier peptide toxin of the human ether-a-go-go- related potassium channel.
    Zhang M, Liu XS, Diochot S, Lazdunski M, Tseng GN.
    Mol Pharmacol; 2007 Aug 28; 72(2):259-68. PubMed ID: 17473056
    [Abstract] [Full Text] [Related]

  • 5. Structural refinement of the hERG1 pore and voltage-sensing domains with ROSETTA-membrane and molecular dynamics simulations.
    Subbotina J, Yarov-Yarovoy V, Lees-Miller J, Durdagi S, Guo J, Duff HJ, Noskov SY.
    Proteins; 2010 Nov 01; 78(14):2922-34. PubMed ID: 20740484
    [Abstract] [Full Text] [Related]

  • 6. Brownian dynamics simulations of the recognition of the scorpion toxin P05 with the small-conductance calcium-activated potassium channels.
    Cui M, Shen J, Briggs JM, Fu W, Wu J, Zhang Y, Luo X, Chi Z, Ji R, Jiang H, Chen K.
    J Mol Biol; 2002 Apr 26; 318(2):417-28. PubMed ID: 12051848
    [Abstract] [Full Text] [Related]

  • 7. Modeling the closed and open state conformations of the GABA(A) ion channel--plausible structural insights for channel gating.
    Vijayan RS, Trivedi N, Roy SN, Bera I, Manoharan P, Payghan PV, Bhattacharyya D, Ghoshal N.
    J Chem Inf Model; 2012 Nov 26; 52(11):2958-69. PubMed ID: 23116339
    [Abstract] [Full Text] [Related]

  • 8. Toxin-induced conformational changes in a potassium channel revealed by solid-state NMR.
    Lange A, Giller K, Hornig S, Martin-Eauclaire MF, Pongs O, Becker S, Baldus M.
    Nature; 2006 Apr 13; 440(7086):959-62. PubMed ID: 16612389
    [Abstract] [Full Text] [Related]

  • 9. Molecular basis of inhibitory peptide maurotoxin recognizing Kv1.2 channel explored by ZDOCK and molecular dynamic simulations.
    Yi H, Qiu S, Cao Z, Wu Y, Li W.
    Proteins; 2008 Feb 15; 70(3):844-54. PubMed ID: 17729277
    [Abstract] [Full Text] [Related]

  • 10. Molecular dynamics and continuum electrostatics studies of inactivation in the HERG potassium channel.
    Kutteh R, Vandenberg JI, Kuyucak S.
    J Phys Chem B; 2007 Feb 08; 111(5):1090-8. PubMed ID: 17266262
    [Abstract] [Full Text] [Related]

  • 11. Dynamics of hERG closure allow novel insights into hERG blocking by small molecules.
    Schmidtke P, Ciantar M, Theret I, Ducrot P.
    J Chem Inf Model; 2014 Aug 25; 54(8):2320-33. PubMed ID: 25000969
    [Abstract] [Full Text] [Related]

  • 12. Drug binding to the inactivated state is necessary but not sufficient for high-affinity binding to human ether-à-go-go-related gene channels.
    Perrin MJ, Kuchel PW, Campbell TJ, Vandenberg JI.
    Mol Pharmacol; 2008 Nov 25; 74(5):1443-52. PubMed ID: 18701618
    [Abstract] [Full Text] [Related]

  • 13. Hydropathic analysis and comparison of KcsA and Shaker potassium channels.
    Peng Y, Scarsdale JN, Kellogg GE.
    Chem Biodivers; 2007 Nov 25; 4(11):2578-92. PubMed ID: 18027372
    [Abstract] [Full Text] [Related]

  • 14. Elucidation of interaction mechanism of hERG1 potassium channel with scorpion toxins BeKm-1 and BmTx3b.
    Gunay BC, Yurtsever M, Durdagi S.
    J Mol Graph Model; 2020 May 25; 96():107504. PubMed ID: 31901677
    [Abstract] [Full Text] [Related]

  • 15. 2-[2-(3,4-dichloro-phenyl)-2,3-dihydro-1H-isoindol-5-ylamino]-nicotinic acid (PD-307243) causes instantaneous current through human ether-a-go-go-related gene potassium channels.
    Gordon E, Lozinskaya IM, Lin Z, Semus SF, Blaney FE, Willette RN, Xu X.
    Mol Pharmacol; 2008 Mar 25; 73(3):639-51. PubMed ID: 18042732
    [Abstract] [Full Text] [Related]

  • 16. Probing the outer mouth structure of the HERG channel with peptide toxin footprinting and molecular modeling.
    Tseng GN, Sonawane KD, Korolkova YV, Zhang M, Liu J, Grishin EV, Guy HR.
    Biophys J; 2007 May 15; 92(10):3524-40. PubMed ID: 17293393
    [Abstract] [Full Text] [Related]

  • 17. Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies.
    Masetti M, Cavalli A, Recanatini M.
    J Comput Chem; 2008 Apr 15; 29(5):795-808. PubMed ID: 17926340
    [Abstract] [Full Text] [Related]

  • 18. The 'functional' dyad of scorpion toxin Pi1 is not itself a prerequisite for toxin binding to the voltage-gated Kv1.2 potassium channels.
    Mouhat S, Mosbah A, Visan V, Wulff H, Delepierre M, Darbon H, Grissmer S, De Waard M, Sabatier JM.
    Biochem J; 2004 Jan 01; 377(Pt 1):25-36. PubMed ID: 12962541
    [Abstract] [Full Text] [Related]

  • 19. Molecular docking of the scorpion toxin Tc1 to the structural model of the voltage-gated potassium channel Kv1.1 from human Homo sapiens.
    Liu HL, Lin JC.
    J Biomol Struct Dyn; 2004 Apr 01; 21(5):639-50. PubMed ID: 14769056
    [Abstract] [Full Text] [Related]

  • 20. Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers.
    Zachariae U, Giordanetto F, Leach AG.
    J Med Chem; 2009 Jul 23; 52(14):4266-76. PubMed ID: 19534531
    [Abstract] [Full Text] [Related]

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