메뉴 건너뛰기




Volumn 180-181, Issue , 2013, Pages 1-9

Molecular dynamics investigation of Cl- transport through the closed and open states of the 2α12β2γ 2 GABAA receptor

Author keywords

Adaptive biasing force (ABF); Gamma aminobutyric type A receptor; Homology modeling; Molecular dynamics (MD) simulation

Indexed keywords

4 AMINOBUTYRIC ACID A RECEPTOR; ALAPHA1BETA2GAMMA2 GAMMA AMINOBUTYRIC ACID TYPE A RECEPTOR; CHLORIDE CHANNEL; GLUTAMATE GATED CHLORIDE CHANNEL; NICOTINIC RECEPTOR; UNCLASSIFIED DRUG;

EID: 84879062349     PISSN: 03014622     EISSN: 18734200     Source Type: Journal    
DOI: 10.1016/j.bpc.2013.05.004     Document Type: Article
Times cited : (8)

References (61)
  • 2
    • 0036673411 scopus 로고    scopus 로고
    • Subunit composition, distribution and function of GABA(A) receptor subtypes
    • W. Sieghart, G. Sperk, Subunit composition, distribution and function of GABA(A) receptor subtypes, Current Topics in Medicinal Chemistry 2 (2002) 795-816.
    • (2002) Current Topics in Medicinal Chemistry , vol.2 , pp. 795-816
    • Sieghart, W.1    Sperk, G.2
  • 3
    • 34250218051 scopus 로고    scopus 로고
    • Subunit composition and structure of GABAA-receptor subtypes
    • in: S.J. Enna, H. Möhler (Eds.), Humana Press
    • W. Sieghart, Subunit composition and structure of GABAA-receptor subtypes, in: S.J. Enna, H. Möhler (Eds.), The GABA Receptors, Humana Press, 2007, pp. 69-86.
    • (2007) The GABA Receptors , pp. 69-86
    • Sieghart, W.1
  • 4
    • 69049084479 scopus 로고    scopus 로고
    • Pore structure of the Cys-loop ligand-gated ion channels
    • N.L. Absalom, P.R. Schofield, T.M. Lewis, Pore structure of the Cys-loop ligand-gated ion channels, Neurochemical Research 34 (2009) 1805-1815.
    • (2009) Neurochemical Research , vol.34 , pp. 1805-1815
    • Absalom, N.L.1    Schofield, P.R.2    Lewis, T.M.3
  • 5
    • 20044396748 scopus 로고    scopus 로고
    • GABA(A) receptor channel pharmacology
    • G.A. Johnston, GABA(A) receptor channel pharmacology, Current Pharmaceutical Design 11 (2005) 1867-1885.
    • (2005) Current Pharmaceutical Design , vol.11 , pp. 1867-1885
    • Johnston, G.A.1
  • 8
    • 28444445585 scopus 로고    scopus 로고
    • A receptor subtypes as targets for neuropsychiatric drug development
    • A receptor subtypes as targets for neuropsychiatric drug development, Pharmacology and Therapeutics 109 (2006) 12-32.
    • (2006) Pharmacology and Therapeutics , vol.109 , pp. 12-32
    • Korpi, E.R.1    Sinkkonen, S.T.2
  • 14
    • 4143088670 scopus 로고    scopus 로고
    • Comparative modeling of a GABAA alpha1 receptor using three crystal structures as templates
    • J.R. Trudell, E. Bertaccini, Comparative modeling of a GABAA alpha1 receptor using three crystal structures as templates, Journal of Molecular Graphics and Modelling 23 (2004) 39-49.
    • (2004) Journal of Molecular Graphics and Modelling , vol.23 , pp. 39-49
    • Trudell, J.R.1    Bertaccini, E.2
  • 17
    • 79960220436 scopus 로고    scopus 로고
    • Combined metadynamics and umbrella sampling method for the calculation of ion permeation free energy profiles
    • Y. Zhang, G.A. Voth, Combined metadynamics and umbrella sampling method for the calculation of ion permeation free energy profiles, Journal of Chemical Theory and Computation 7 (2011) 2277-2283.
    • (2011) Journal of Chemical Theory and Computation , vol.7 , pp. 2277-2283
    • Zhang, Y.1    Voth, G.A.2
  • 18
    • 42149194240 scopus 로고    scopus 로고
    • Adaptive biasing force method for scalar and vector free energy calculations
    • E. Darve, D. Rodriguez-Gomez, A. Pohorille, Adaptive biasing force method for scalar and vector free energy calculations, Journal of Chemical Physics 128 (2008) 144120.
    • (2008) Journal of Chemical Physics , vol.128 , pp. 144120
    • Darve, E.1    Rodriguez-Gomez, D.2    Pohorille, A.3
  • 19
    • 0035935802 scopus 로고    scopus 로고
    • Calculating free energies using average force
    • E. Darve, A. Pohorille, Calculating free energies using average force, Journal of Chemical Physics 115 (2001) 9169-9183.
    • (2001) Journal of Chemical Physics , vol.115 , pp. 9169-9183
    • Darve, E.1    Pohorille, A.2
  • 20
    • 4344660645 scopus 로고    scopus 로고
    • Overcoming free energy barriers using unconstrained molecular dynamics simulations
    • J. Hénin, C. Chipot, Overcoming free energy barriers using unconstrained molecular dynamics simulations, Journal of Chemical Physics 121 (2004) 2904-2914.
    • (2004) Journal of Chemical Physics , vol.121 , pp. 2904-2914
    • Hénin, J.1    Chipot, C.2
  • 21
    • 0342929614 scopus 로고
    • Nonphysical sampling distributions in monte carlo free-energy estimation: Umbrella sampling
    • G.M. Torrie, J.P. Valleau, Nonphysical sampling distributions in Monte Carlo free-energy estimation: umbrella sampling, JCoPh 23 (1977) 187-199.
    • (1977) JCoPh , vol.23 , pp. 187-199
    • Torrie, G.M.1    Valleau, J.P.2
  • 22
    • 34447131659 scopus 로고    scopus 로고
    • Barriers to ion translocation in cationic and anionic receptors from the Cys-loop family
    • I. Ivanov, X. Cheng, S.M. Sine, J.A. McCammon, Barriers to ion translocation in cationic and anionic receptors from the Cys-loop family, Journal of the American Chemical Society 129 (2007) 8217-8224.
    • (2007) Journal of the American Chemical Society , vol.129 , pp. 8217-8224
    • Ivanov, I.1    Cheng, X.2    Sine, S.M.3    McCammon, J.A.4
  • 24
    • 84858758947 scopus 로고    scopus 로고
    • - and water transport through a eukaryotic CLC transporter
    • - and water transport through a eukaryotic CLC transporter, Biophysical Journal 102 (2012) 1363-1371.
    • (2012) Biophysical Journal , vol.102 , pp. 1363-1371
    • Cheng, M.H.1    Coalson, R.D.2
  • 25
    • 84864741474 scopus 로고    scopus 로고
    • Theory and simulation of ion conduction in the pentameric GLIC channel
    • F. Zhu, G. Hummer, Theory and simulation of ion conduction in the pentameric GLIC channel, Journal of Chemical Theory and Computation 8 (2012) 3759-3768.
    • (2012) Journal of Chemical Theory and Computation , vol.8 , pp. 3759-3768
    • Zhu, F.1    Hummer, G.2
  • 26
    • 79957953215 scopus 로고    scopus 로고
    • Principles of activation and permeation in an anion-selective Cys-loop receptor
    • R.E. Hibbs, E. Gouaux, Principles of activation and permeation in an anion-selective Cys-loop receptor, Nature 474 (2011) 54-60.
    • (2011) Nature , vol.474 , pp. 54-60
    • Hibbs, R.E.1    Gouaux, E.2
  • 27
    • 3042607961 scopus 로고    scopus 로고
    • The cys-loop superfamily of ligand-gated ion channels: The impact of receptor structure on function
    • C.N. Connolly, K.A. Wafford, The Cys-loop superfamily of ligand-gated ion channels: the impact of receptor structure on function, Biochemical Society Transactions 32 (2004) 529-534.
    • (2004) Biochemical Society Transactions , vol.32 , pp. 529-534
    • Connolly, C.N.1    Wafford, K.A.2
  • 28
    • 13244259427 scopus 로고    scopus 로고
    • Charge selectivity of the Cys-loop family of ligand-gated ion channels
    • M.L. Jensen, A. Schousboe, P.K. Ahring, Charge selectivity of the Cys-loop family of ligand-gated ion channels, Journal of Neurochemistry 92 (2005) 217-225.
    • (2005) Journal of Neurochemistry , vol.92 , pp. 217-225
    • Jensen, M.L.1    Schousboe, A.2    Ahring, P.K.3
  • 35
    • 33846823909 scopus 로고
    • Particlemesh ewald: An N. Log(N) method for Ewald sums in large systems
    • T. Darden, D. York, L. Pedersen, Particlemesh Ewald: an N. log(N) method for Ewald sums in large systems, Journal of Chemical Physics 98 (1993) 10089-10092.
    • (1993) Journal of Chemical Physics , vol.98 , pp. 10089-10092
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 37
    • 27144485723 scopus 로고    scopus 로고
    • A role for the 2′ residue in the second transmembrane helix of the GABA A receptor gamma2S subunit in channel conductance and gating
    • T. Luu, B. Cromer, P.W. Gage, M.L. Tierney, A role for the 2′ residue in the second transmembrane helix of the GABA A receptor gamma2S subunit in channel conductance and gating, Journal of Membrane Biology 205 (2005) 17-28.
    • (2005) Journal of Membrane Biology , vol.205 , pp. 17-28
    • Luu, T.1    Cromer, B.2    Gage, P.W.3    Tierney, M.L.4
  • 38
    • 0035042719 scopus 로고    scopus 로고
    • Protein mobility and GABA-induced conformational changes in GABA(A) receptor pore-lining M2 segment
    • J. Horenstein, D.A. Wagner, C. Czajkowski, M.H. Akabas, Protein mobility and GABA-induced conformational changes in GABA(A) receptor pore-lining M2 segment, Nature Neuroscience 4 (2001) 477-485.
    • (2001) Nature Neuroscience , vol.4 , pp. 477-485
    • Horenstein, J.1    Wagner, D.A.2    Czajkowski, C.3    Akabas, M.H.4
  • 39
    • 0030404988 scopus 로고    scopus 로고
    • HOLE: A program for the analysis of the pore dimensions of ion channel structural models
    • O.S. Smart, J.G. Neduvelil, X. Wang, B.A. Wallace, M.S. Sansom, HOLE: a program for the analysis of the pore dimensions of ion channel structural models, Journal of Molecular Graphics 14 (1996) 354-360, (376).
    • (1996) Journal of Molecular Graphics , vol.14 , Issue.376 , pp. 354-360
    • Smart, O.S.1    Neduvelil, J.G.2    Wang, X.3    Wallace, B.A.4    Sansom, M.S.5
  • 42
    • 78649979016 scopus 로고    scopus 로고
    • Molecular dynamics and brownian dynamics investigation of ion permeation and anesthetic halothane effects on a proton-gated ion channel
    • M.H. Cheng, R.D. Coalson, P. Tang, Molecular dynamics and brownian dynamics investigation of ion permeation and anesthetic halothane effects on a proton-gated ion channel, Journal of the American Chemical Society 132 (2010) 16442-16449.
    • (2010) Journal of the American Chemical Society , vol.132 , pp. 16442-16449
    • Cheng, M.H.1    Coalson, R.D.2    Tang, P.3
  • 43
    • 79953874257 scopus 로고    scopus 로고
    • In glycine and GABA(A) channels, different subunits contribute asymmetrically to channel conductance via residues in the extracellular domain
    • M. Moroni, J.O. Meyer, C. Lahmann, L.G. Sivilotti, In glycine and GABA(A) channels, different subunits contribute asymmetrically to channel conductance via residues in the extracellular domain, Journal of Biological Chemistry 286 (2011) 13414-13422.
    • (2011) Journal of Biological Chemistry , vol.286 , pp. 13414-13422
    • Moroni, M.1    Meyer, J.O.2    Lahmann, C.3    Sivilotti, L.G.4
  • 44
    • 0036813523 scopus 로고    scopus 로고
    • Coupled and uncoupled gating and desensitization effects by pore domain mutations in GABA(A) receptors
    • M. Scheller, S.A. Forman, Coupled and uncoupled gating and desensitization effects by pore domain mutations in GABA(A) receptors, Journal of Neuroscience 22 (2002) 8411-8421.
    • (2002) Journal of Neuroscience , vol.22 , pp. 8411-8421
    • Scheller, M.1    Forman, S.A.2
  • 45
    • 33846031606 scopus 로고    scopus 로고
    • Spontaneous mobility of GABAA receptor M2 extracellular half relative to noncompetitive antagonist action
    • L. Chen, K.A. Durkin, J.E. Casida, Spontaneous mobility of GABAA receptor M2 extracellular half relative to noncompetitive antagonist action, Journal of Biological Chemistry 281 (2006) 38871-38878.
    • (2006) Journal of Biological Chemistry , vol.281 , pp. 38871-38878
    • Chen, L.1    Durkin, K.A.2    Casida, J.E.3
  • 46
    • 0037044793 scopus 로고    scopus 로고
    • GABA(A) receptor M2-M3 loop secondary structure and changes in accessibility during channel gating
    • A.K. Bera, M. Chatav, M.H. Akabas, GABA(A) receptor M2-M3 loop secondary structure and changes in accessibility during channel gating, Journal of Biological Chemistry 277 (2002) 43002-43010.
    • (2002) Journal of Biological Chemistry , vol.277 , pp. 43002-43010
    • Bera, A.K.1    Chatav, M.2    Akabas, M.H.3
  • 47
    • 0028921479 scopus 로고
    • Acetylcholine receptor channel imaged in the open state
    • N. Unwin, Acetylcholine receptor channel imaged in the open state, Nature 373 (1995) 37-43.
    • (1995) Nature , vol.373 , pp. 37-43
    • Unwin, N.1
  • 48
    • 0031967525 scopus 로고    scopus 로고
    • Substitutions of the highly conserved M2 leucine create spontaneously opening rho1 gamma-aminobutyric acid receptors
    • Y. Chang, D.S. Weiss, Substitutions of the highly conserved M2 leucine create spontaneously opening rho1 gamma-aminobutyric acid receptors, Molecular Pharmacology 53 (1998) 511-523.
    • (1998) Molecular Pharmacology , vol.53 , pp. 511-523
    • Chang, Y.1    Weiss, D.S.2
  • 51
    • 38349048298 scopus 로고    scopus 로고
    • Stoichiometric analysis of the TM2 6′ phenylalanine mutation on desensitization in alpha1beta2 and alpha1beta2gamma2 GABA A receptors
    • E.B. Gonzales, C.L. Bell-Horner, M.I. Dibas, R.Q. Huang, G.H. Dillon, Stoichiometric analysis of the TM2 6′ phenylalanine mutation on desensitization in alpha1beta2 and alpha1beta2gamma2 GABA A receptors, Neuroscience Letters 431 (2008) 184-189.
    • (2008) Neuroscience Letters , vol.431 , pp. 184-189
    • Gonzales, E.B.1    Bell-Horner, C.L.2    Dibas, M.I.3    Huang, R.Q.4    Dillon, G.H.5
  • 52
    • 0032728861 scopus 로고    scopus 로고
    • Allosteric activation mechanism of the alpha 1 beta 2 gamma 2 gamma-aminobutyric acid type A receptor revealed by mutation of the conserved M2 leucine
    • Y. Chang, D.S. Weiss, Allosteric activation mechanism of the alpha 1 beta 2 gamma 2 gamma-aminobutyric acid type A receptor revealed by mutation of the conserved M2 leucine, Biophysical Journal 77 (1999) 2542-2551.
    • (1999) Biophysical Journal , vol.77 , pp. 2542-2551
    • Chang, Y.1    Weiss, D.S.2
  • 54
    • 4644265039 scopus 로고    scopus 로고
    • Molecular structure and function of the glycine receptor chloride channel
    • J.W. Lynch, Molecular structure and function of the glycine receptor chloride channel, Physiological Reviews 84 (2004) 1051-1095.
    • (2004) Physiological Reviews , vol.84 , pp. 1051-1095
    • Lynch, J.W.1
  • 55
    • 77949521702 scopus 로고    scopus 로고
    • Novel structural determinants of single channel conductance and ion selectivity in 5-hydroxytryptamine type 3 and nicotinic acetylcholine receptors
    • J.A. Peters, M.A. Cooper, J.E. Carland, M.R. Livesey, T.G. Hales, J.J. Lambert, Novel structural determinants of single channel conductance and ion selectivity in 5-hydroxytryptamine type 3 and nicotinic acetylcholine receptors, The Journal of Physiology 588 (2010) 587-596.
    • (2010) The Journal of Physiology , vol.588 , pp. 587-596
    • Peters, J.A.1    Cooper, M.A.2    Carland, J.E.3    Livesey, M.R.4    Hales, T.G.5    Lambert, J.J.6
  • 56
    • 33947151488 scopus 로고    scopus 로고
    • The neuroactive steroids alphaxalone and pregnanolone increase the conductance of single GABAA channels in newborn rat hippocampal neurons
    • S. Gaul, N. Ozsarac, L. Liu, R.H. Fink, P.W. Gage, The neuroactive steroids alphaxalone and pregnanolone increase the conductance of single GABAA channels in newborn rat hippocampal neurons, The Journal of Steroid Biochemistry and Molecular Biology 104 (2007) 35-44.
    • (2007) The Journal of Steroid Biochemistry and Molecular Biology , vol.104 , pp. 35-44
    • Gaul, S.1    Ozsarac, N.2    Liu, L.3    Fink, R.H.4    Gage, P.W.5
  • 57
    • 61349137676 scopus 로고    scopus 로고
    • An ion selectivity filter in the extracellular domain of Cys-loop receptors reveals determinants for ion conductance
    • S.B. Hansen, H.L. Wang, P. Taylor, S.M. Sine, An ion selectivity filter in the extracellular domain of Cys-loop receptors reveals determinants for ion conductance, Journal of Biological Chemistry 283 (2008) 36066-36070.
    • (2008) Journal of Biological Chemistry , vol.283 , pp. 36066-36070
    • Hansen, S.B.1    Wang, H.L.2    Taylor, P.3    Sine, S.M.4
  • 58
    • 13244271097 scopus 로고    scopus 로고
    • Mutational studies using a cation-conducting GABAA receptor reveal the selectivity determinants of the Cys-loop family of ligand-gated ion channels
    • M.L. Jensen, L.N. Pedersen, D.B. Timmermann, A. Schousboe, P.K. Ahring, Mutational studies using a cation-conducting GABAA receptor reveal the selectivity determinants of the Cys-loop family of ligand-gated ion channels, Journal of Neurochemistry 92 (2005) 962-972.
    • (2005) Journal of Neurochemistry , vol.92 , pp. 962-972
    • Jensen, M.L.1    Pedersen, L.N.2    Timmermann, D.B.3    Schousboe, A.4    Ahring, P.K.5
  • 59
    • 75649084574 scopus 로고    scopus 로고
    • Ion selectivity of alpha-hemolysin with a beta-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficient
    • Y. Luo, B. Egwolf, D.E. Walters, B. Roux, Ion selectivity of alpha-hemolysin with a beta-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficient, The Journal of Physical Chemistry. B 114 (2010) 952-958.
    • (2010) The Journal of Physical Chemistry. B , vol.114 , pp. 952-958
    • Luo, Y.1    Egwolf, B.2    Walters, D.E.3    Roux, B.4
  • 60
    • 84864932823 scopus 로고    scopus 로고
    • Molecular dynamics simulations to provide new insights into the asymmetrical ammonium ion movement inside of the [d(G3T4G4)]2G-quadruplex DNA structure
    • P. Akhshi, G. Acton, G. Wu, Molecular dynamics simulations to provide new insights into the asymmetrical ammonium ion movement inside of the [d(G3T4G4)]2G-quadruplex DNA structure, The Journal of Physical Chemistry. B 116 (2012) 9363-9370.
    • (2012) The Journal of Physical Chemistry. B , vol.116 , pp. 9363-9370
    • Akhshi, P.1    Acton, G.2    Wu, G.3
  • 61
    • 0029833224 scopus 로고    scopus 로고
    • Boundary conditions for single-ion diffusion
    • P. McGill, M.F. Schumaker, Boundary conditions for single-ion diffusion, Biophysical Journal 71 (1996) 1723-1742.
    • (1996) Biophysical Journal , vol.71 , pp. 1723-1742
    • McGill, P.1    Schumaker, M.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.