Mechanism of intracellular block of the KcsA K+ channel by tetrabutylammonium: insights from X-ray crystallography, electrophysiology and replica-exchange molecular dynamics simulations.

[1]  Benoît Roux,et al.  Characterization of conformational equilibria through Hamiltonian and temperature replica‐exchange simulations: Assessing entropic and environmental effects , 2007, J. Comput. Chem..

[2]  C. Deutsch,et al.  A Trapped Intracellular Cation Modulates K+ Channel Recovery From Slow Inactivation , 2006, The Journal of general physiology.

[3]  Benoît Roux,et al.  Molecular determinants of gating at the potassium-channel selectivity filter , 2006, Nature Structural &Molecular Biology.

[4]  Z. Fan,et al.  Activation-coupled inactivation in the bacterial potassium channel KcsA. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[5]  B. Roux,et al.  Electrostatics of the intracellular vestibule of K+ channels. , 2005, Journal of molecular biology.

[6]  D. Lacy,et al.  A Phenylalanine Clamp Catalyzes Protein Translocation Through the Anthrax Toxin Pore , 2005, Science.

[7]  P. Focia,et al.  Structural basis of TEA blockade in a model potassium channel , 2005, Nature Structural &Molecular Biology.

[8]  B. Roux,et al.  Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands , 2004, Nature.

[9]  Benoît Roux,et al.  Grand canonical Monte Carlo simulations of water in protein environments. , 2004, The Journal of chemical physics.

[10]  Revisiting voltage-dependent relief of block in ion channels: a mechanism independent of punchthrough. , 2004, Biophysical journal.

[11]  R. Latorre,et al.  Probing a Ca2+-activated K+ channel with quaternary ammonium ions , 1988, Pflügers Archiv.

[12]  F. Österberg,et al.  Structure–activity relationship for extracellular block of K+ channels by tetraalkylammonium ions , 2003, FEBS letters.

[13]  J. Åqvist,et al.  Computational modelling of the open-state Kv 1.5 ion channel block by bupivacaine. , 2003, Biochimica et biophysica acta.

[14]  P. Århem,et al.  Local anesthetic block of Kv channels: role of the S6 helix and the S5-S6 linker for bupivacaine action. , 2003, Molecular pharmacology.

[15]  E. Kutluay,et al.  Opening the KcsA K+ channel: tryptophan scanning and complementation analysis lead to mutants with altered gating. , 2002, Biochemistry.

[16]  Jyoti Chattopadhyaya,et al.  Computational and NMR study of quaternary ammonium ion conformations in solution , 2002 .

[17]  I. Shrivastava,et al.  K(+) versus Na(+) ions in a K channel selectivity filter: a simulation study. , 2002, Biophysical journal.

[18]  S. Takada,et al.  On the Hamiltonian replica exchange method for efficient sampling of biomolecular systems: Application to protein structure prediction , 2002 .

[19]  A. Wickenden K(+) channels as therapeutic drug targets. , 2002, Pharmacology & therapeutics.

[20]  R. MacKinnon,et al.  Chemistry of ion coordination and hydration revealed by a K+ channel–Fab complex at 2.0 Å resolution , 2001, Nature.

[21]  Roderick MacKinnon,et al.  Energetic optimization of ion conduction rate by the K+ selectivity filter , 2001, Nature.

[22]  B. Roux,et al.  Energetics of ion conduction through the K + channel , 2022 .

[23]  Zhe Lu,et al.  Ion conduction pore is conserved among potassium channels , 2001, Nature.

[24]  C. Miller,et al.  KcsA: it's a potassium channel. , 2001, The Journal of general physiology.

[25]  Benoît Roux,et al.  Extracellular Blockade of K+ Channels by Tea , 2001, The Journal of general physiology.

[26]  R. MacKinnon,et al.  Potassium channel receptor site for the inactivation gate and quaternary amine inhibitors , 2001, Nature.

[27]  Donglin Guo,et al.  Kinetics of Inward-Rectifier K+ Channel Block by Quaternary Alkylammonium Ions , 2001, The Journal of general physiology.

[28]  Jun Chen,et al.  A structural basis for drug-induced long QT syndrome. , 2000, Proceedings of the National Academy of Sciences of the United States of America.

[29]  Yuji Sugita,et al.  Replica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape , 2000, cond-mat/0009119.

[30]  K. Chandy,et al.  Design of a potent and selective inhibitor of the intermediate-conductance Ca2+-activated K+ channel, IKCa1: a potential immunosuppressant. , 2000, Proceedings of the National Academy of Sciences of the United States of America.

[31]  V. Luzhkov,et al.  Ion permeation mechanism of the potassium channel , 2000, Nature.

[32]  I. Shrivastava,et al.  Simulations of ion permeation through a potassium channel: molecular dynamics of KcsA in a phospholipid bilayer. , 2000, Biophysical journal.

[33]  Benoît Roux,et al.  Generalized solvent boundary potential for computer simulations , 1999 .

[34]  Christopher Miller,et al.  Single Streptomyces lividans K+ Channels: Functional Asymmetries and Sidedness of Proton Activation , 1999 .

[35]  R J Read,et al.  Crystallography & NMR system: A new software suite for macromolecular structure determination. , 1998, Acta crystallographica. Section D, Biological crystallography.

[36]  Christopher Miller,et al.  Functional Reconstitution of a Prokaryotic K+ Channel , 1998, The Journal of general physiology.

[37]  Alexander D. MacKerell,et al.  All-atom empirical potential for molecular modeling and dynamics studies of proteins. , 1998, The journal of physical chemistry. B.

[38]  B. Chait,et al.  The structure of the potassium channel: molecular basis of K+ conduction and selectivity. , 1998, Science.

[39]  B. Chait,et al.  Structural conservation in prokaryotic and eukaryotic potassium channels. , 1998, Science.

[40]  E. Perozo,et al.  pH-dependent gating in the Streptomyces lividans K+ channel. , 1998, Biochemistry.

[41]  J. Tamargo,et al.  Molecular determinants of stereoselective bupivacaine block of hKv1.5 channels. , 1997, Circulation research.

[42]  G. Yellen,et al.  Trapping of Organic Blockers by Closing of Voltage-dependent K+ Channels , 1997, The Journal of general physiology.

[43]  Z. Otwinowski,et al.  [20] Processing of X-ray diffraction data collected in oscillation mode. , 1997, Methods in enzymology.

[44]  M. Sanguinetti,et al.  Class III antiarrhythmic drugs block HERG, a human cardiac delayed rectifier K+ channel. Open-channel block by methanesulfonanilides. , 1996, Circulation research.

[45]  O. Schmidt,et al.  A prokaryotic potassium ion channel with two predicted transmembrane segments from Streptomyces lividans. , 1995, The EMBO journal.

[46]  B. Sakmann,et al.  Single-Channel Recording , 1995, Springer US.

[47]  G. Yellen,et al.  The internal quaternary ammonium receptor site of Shaker potassium channels , 1993, Neuron.

[48]  R. Aldrich,et al.  Tetraethylammonium blockade distinguishes two inactivation mechanisms in voltage-activated K+ channels. , 1991, Proceedings of the National Academy of Sciences of the United States of America.

[49]  R. MacKinnon,et al.  Mutations affecting internal TEA blockade identify the probable pore-forming region of a K+ channel , 1991, Science.

[50]  R. MacKinnon,et al.  Mutations affecting TEA blockade and ion permeation in voltage-activated K+ channels. , 1990, Science.

[51]  M. Karplus,et al.  CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .

[52]  Fred J. Sigworth,et al.  Fitting and Statistical Analysis of Single-Channel Records , 1983 .

[53]  C. Armstrong,et al.  K+ channels close more slowly in the presence of external K+ and Rb+ , 1981, Nature.

[54]  J. Shoukimas,et al.  Blockage of squid axon potassium conductance by internal tetra-N-alkylammonium ions of various sizes. , 1981, Biophysical journal.

[55]  C. Armstrong,et al.  Ionic pores, gates, and gating currents , 1974, Quarterly Reviews of Biophysics.

[56]  A. Woodhull,et al.  Ionic Blockage of Sodium Channels in Nerve , 1973, The Journal of general physiology.

[57]  C. Armstrong Interaction of Tetraethylammonium Ion Derivatives with the Potassium Channels of Giant Axons , 1971, The Journal of general physiology.