Molecular restraints in the permeation pathway of ion channels.

Abstract:

:Ion channels assist and control the diffusion of ions through biological membranes. The conduction process depends on the structural characteristics of these nanopores, among which are the hydrophobicity and the afforded diameter of the conduction pathway. In this contribution, we use full atomistic free-energy molecular dynamics simulations to estimate the effect of such characteristics on the energetics of ion conduction through the activation gate of voltage-gated potassium (Kv) channels. We consider specifically the ionic translocation through three different permeation pathways, corresponding to the activation gate of an atomistic model of Shaker channels in closed and partially opened conformations, and that of the open conformation of the Kv1.2 channel. In agreement with experiments, we find that the region of Val(478) constitutes the main gate. The conduction is unfavorable through this gate when the constriction is smaller than an estimated threshold of 4.5-5.0 A, mainly due to incomplete coordination-hydration of the ion. Above this critical size, e.g., for the Kv1.2, the valine gate is wide enough to allow fully coordination of the ion and therefore its diffusion on a flat energy surface. Similar to other ion channels, Kv channels appear therefore to regulate diffusion by constricting hydrophobic regions of the permeation pathway.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Treptow W,Tarek M

doi

10.1529/biophysj.106.087437

subject

Has Abstract

pub_date

2006-08-01 00:00:00

pages

L26-8

issue

3

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(06)71788-X

journal_volume

91

pub_type

杂志文章
  • Mechanotransduction-Induced Reversible Phenotypic Switching in Prostate Cancer Cells.

    abstract::Phenotypic plasticity is posed to be a vital trait of cancer cells such as circulating tumor cells, allowing them to undergo reversible or irreversible switching between phenotypic states important for tumorigenesis and metastasis. While irreversible phenotypic switching can be detected by studying the genome, reversi...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2017.02.012

    authors: Aw Yong KM,Sun Y,Merajver SD,Fu J

    更新日期:2017-03-28 00:00:00

  • In vivo measurement of internal and global macromolecular motions in Escherichia coli.

    abstract::We present direct quasielastic neutron scattering measurements, in vivo, of macromolecular dynamics in Escherichia coli. The experiments were performed on a wide range of timescales to cover the large panel of internal and self-diffusion motions. Three major internal processes were extracted at physiological temperatu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.107.124420

    authors: Jasnin M,Moulin M,Haertlein M,Zaccai G,Tehei M

    更新日期:2008-07-01 00:00:00

  • Hindered diffusion in excised membrane patches from retinal rod outer segments.

    abstract::Excised inside-out membrane patches are useful for studying the cGMP-activated ion channels that generate the electrical response to light in retinal rod cells. We show that strong ionic current across a patch changes the driving force on the current by altering the ionic concentration near the surface membrane, an ef...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(88)82966-7

    authors: Zimmerman AL,Karpen JW,Baylor DA

    更新日期:1988-08-01 00:00:00

  • Correlations between internal mobility and stability of globular proteins.

    abstract::The recent work is surveyed which leads to the suggestions that the conformation of globular proteins in solution corresponds to a dynamic ensemble of rapidly interconverting spatial structures, that clusters of hydrophobic amino acid side chains have an important role in the architecture of protein molecules, and tha...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(80)84989-7

    authors: Wüthrich K,Wagner G,Richarz R,Braun W

    更新日期:1980-10-01 00:00:00

  • The Cumulative Effect of Surface Adsorption and Excluded Volume in 2D and 3D on Protein Fibrillation.

    abstract::A refined mesoscopic model for the cumulative effect of repulsive excluded volume protein-protein interaction and attractive protein-surface interaction upon the properties of a trace protein capable of fiber formation is presented. The model predicts that very small changes in the magnitude of bulk volume occupancy o...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2019.09.033

    authors: Minton AP

    更新日期:2019-11-05 00:00:00

  • Contribution of electrogenic ion transport to impedance of the algae Valonia utricularis and artificial membranes.

    abstract::The cell membrane of Valonia utricularis contains an electrogenic carrier system for chloride (Wang et al., Biophys J. 59:235-248 (1991)). The electrical impedance of V. utricularis was measured in the frequency range between 1 Hz and 50 kHz. The analysis of the impedance spectra from V. utricularis and its comparison...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(94)80631-9

    authors: Wang J,Zimmermann U,Benz R

    更新日期:1994-10-01 00:00:00

  • Two-component coarse-grained molecular-dynamics model for the human erythrocyte membrane.

    abstract::We present a two-component coarse-grained molecular-dynamics model for simulating the erythrocyte membrane. The proposed model possesses the key feature of combing the lipid bilayer and the erythrocyte cytoskeleton, thus showing both the fluidic behavior of the lipid bilayer and the elastic properties of the erythrocy...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2011.11.4012

    authors: Li H,Lykotrafitis G

    更新日期:2012-01-04 00:00:00

  • A Model Based on Receptor Desensitization for Cyclic AMP Signaling in Dictyostelium Cells.

    abstract::We analyze a model based on receptor modification for the cAMP signaling system that controls aggregation of the slime mold Dictyostelium discoideum after starvation. The model takes into account both the desensitization of the cAMP receptor by reversible phosphorylation and the activation of adenylate cyclase that fo...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(87)83275-7

    authors: Martiel JL,Goldbeter A

    更新日期:1987-11-01 00:00:00

  • Permeation in ionic channels: a statistical rate theory approach.

    abstract::A novel way to model permeation through ionic channels is formulated. Our method does not require that equilibrium exists in the channel or at the channel interfaces. In addition, the potential profile does not need to be specified and the assumption of constant field across the membrane does not need to be made. Our ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81095-6

    authors: Skinner FK,Ward CA,Bardakjian BL

    更新日期:1993-08-01 00:00:00

  • Torque generation mechanism of F1-ATPase upon NTP binding.

    abstract::Molecular machines fueled by NTP play pivotal roles in a wide range of cellular activities. One common feature among NTP-driven molecular machines is that NTP binding is a major force-generating step among the elementary reaction steps comprising NTP hydrolysis. To understand the mechanism in detail,in this study, we ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.05.016

    authors: Arai HC,Yukawa A,Iwatate RJ,Kamiya M,Watanabe R,Urano Y,Noji H

    更新日期:2014-07-01 00:00:00

  • Isoproterenol increases the fraction of spark-dependent RyR-mediated leak in ventricular myocytes.

    abstract::Recent research suggests that the diastolic ryanodine-receptor-mediated release of Ca(2+) (J(leak)) from the sarcoplasmic reticulum of ventricular myocytes occurs in spark and nonspark forms. Further information about the role(s) of these release manifestations is scarce, however. This study addresses whether the frac...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2013.01.026

    authors: Santiago DJ,Ríos E,Shannon TR

    更新日期:2013-03-05 00:00:00

  • Mode of action of iberiotoxin, a potent blocker of the large conductance Ca(2+)-activated K+ channel.

    abstract::Iberiotoxin, a toxin purified from the scorpion Buthus tamulus is a 37 amino acid peptide having 68% homology with charybdotoxin. Charybdotoxin blocks large conductance Ca(2+)-activated K+ channels at nanomolar concentrations from the external side only (Miller, C., E. Moczydlowski, R. Latorre, and M. Phillips. 1985. ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(92)81630-2

    authors: Candia S,Garcia ML,Latorre R

    更新日期:1992-08-01 00:00:00

  • Triphasic force dependence of E-selectin/ligand dissociation governs cell rolling under flow.

    abstract::During inflammation, flowing leukocytes tether to and roll on vascular surfaces through the association and dissociation of selectin/ligand bonds. The interactions of P- and L- selectins with their respective ligands exhibit catch-slip bonds, such that increasing force initially prolongs and then shortens bond lifetim...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.05.040

    authors: Wayman AM,Chen W,McEver RP,Zhu C

    更新日期:2010-08-09 00:00:00

  • Systematic size study of an insect antifreeze protein and its interaction with ice.

    abstract::Because of their remarkable ability to depress the freezing point of aqueous solutions, antifreeze proteins (AFPs) play a critical role in helping many organisms survive subzero temperatures. The beta-helical insect AFP structures solved to date, consisting of multiple repeating circular loops or coils, are perhaps th...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1529/biophysj.104.051169

    authors: Liu K,Jia Z,Chen G,Tung C,Liu R

    更新日期:2005-02-01 00:00:00

  • Regulation of protein mobility in cell membranes: a dynamic corral model.

    abstract::We analyze a two-state stochastic corral model for regulation of protein diffusion in a cell membrane. This model could mimic control of protein transport in the membrane by the cytoskeleton. The dynamic corral acts as a gate which when open permits an otherwise trapped protein to escape to a neighboring corral in the...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(00)76579-9

    authors: Leitner DM,Brown FL,Wilson KR

    更新日期:2000-01-01 00:00:00

  • Molecular dynamics simulations of the d(CCAACGTTGG)(2) decamer: influence of the crystal environment.

    abstract::Molecular dynamics (MD) simulations of the DNA duplex d(CCAACGTTGG)(2) were used to study the relationship between DNA sequence and structure. Two crystal simulations were carried out; one consisted of one unit cell containing two duplexes, and the other of two unit cells containing four duplexes. Two solution simulat...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(00)76625-2

    authors: Bevan DR,Li L,Pedersen LG,Darden TA

    更新日期:2000-02-01 00:00:00

  • Intrinsic shortening speed of temperature-jump-activated intact muscle fibers. Effects of varying osmotic pressure with sucrose and KCl.

    abstract::Effects of intracellular ionic strength on the isotonic contraction properties of both intact fibers and skinned fibers give insights into the cross-bridge mechanism, but presently there is fundamental disagreement in the results on the two fiber preparations. This paper, which studies the effects on contraction of va...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(84)84166-1

    authors: Gulati J,Babu A

    更新日期:1984-02-01 00:00:00

  • Ca2+ regulation in the near-membrane microenvironment in smooth muscle cells.

    abstract::The microenvironment between the plasma membrane and the near-membrane sarcoplasmic reticulum (SR) may play an important role in Ca(2+) regulation in smooth muscle cells. We used a three-dimensional mathematical model of Ca(2+) diffusion and regulation and experimental measurements of SR Ca(2+) uptake and the distribu...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(03)74605-0

    authors: Bazzazi H,Kargacin ME,Kargacin GJ

    更新日期:2003-09-01 00:00:00

  • Resonant and localized breathing modes in terminal regions of the DNA double helix.

    abstract::A Green's function approach is used in constructing a dynamic model of a semi-infinite length of the DNA homopolymer B poly(d) . poly(d). Considerable attention is focused on the hydrogen bond stretching close to the terminus. A melting (or breathing) coordinate (M) is defined as an average over the three linking hydr...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(81)84789-3

    authors: Putnam BF,Van Zandt LL,Prohofsky EW,Mei WN

    更新日期:1981-08-01 00:00:00

  • Background K+ current in isolated canine cardiac Purkinje myocytes.

    abstract::The current-voltage (I-V) relation of the background current, IK1, was studied in isolated canine cardiac Purkinje myocytes using the whole-cell, patch-clamp technique. Since Ba2+ and Cs+ block IK1, these cations were used to separate the I-V relation of IK1 from that of the whole cell. The I-V relation of IK1 was mea...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(87)83241-1

    authors: Shah AK,Cohen IS,Datyner NB

    更新日期:1987-10-01 00:00:00

  • Photoelectron quantum yields of the amino acids.

    abstract::The photoelectron quantum yields of 21 common amino acids and 15 polyamino acids were measured in the 180-240 nm wavelength region. On the average, the quantum yields of these two groups exhibit quite similar wavelength dependence. For lambda > 220 nm all amino acid and polyamino acid quantum yields are

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(74)85927-8

    authors: Dam RJ,Burke CA,Griffith OH

    更新日期:1974-06-01 00:00:00

  • How to squeeze a sponge: casein micelles under osmotic stress, a SAXS study.

    abstract::By combining the osmotic stress technique with small-angle x-ray scattering measurements, we followed the structural response of the casein micelle to an overall increase in concentration. When the aqueous phase that separates the micelles is extracted, they behave as polydisperse repelling spheres and their internal ...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2010.10.019

    authors: Bouchoux A,Gésan-Guiziou G,Pérez J,Cabane B

    更新日期:2010-12-01 00:00:00

  • What Mutagenesis Can and Cannot Reveal About Allostery.

    abstract::Allosteric regulation of protein function is recognized to be widespread throughout biology; however, knowledge of allosteric mechanisms, the molecular changes within a protein that couple one binding site to another, is limited. Although mutagenesis is often used to probe allosteric mechanisms, we consider herein wha...

    journal_title:Biophysical journal

    pub_type: 杂志文章,评审

    doi:10.1016/j.bpj.2016.03.021

    authors: Carlson GM,Fenton AW

    更新日期:2016-05-10 00:00:00

  • Conformational nonequivalence of chains 1 and 2 of dipalmitoyl phosphatidylcholine as observed by Raman spectroscopy.

    abstract::Raman spectroscopic data indicate that the conformations of the two hydrocarbon chains of dipalmitoyl phosphatidylcholine in aqueous dispersions of the lipid differ signficantly. The compounds 1-palmitoyl, 2-palmitoyl-d31-3-sn-phosphatidylcholine and 1-palmitoyl-d31, 2-palmitoyl-3-sn-phosphatidylcholine were synthesiz...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(78)85413-7

    authors: Gaber BP,Yager P,Peticolas WL

    更新日期:1978-12-01 00:00:00

  • Fusion Pore Expansion and Contraction during Catecholamine Release from Endocrine Cells.

    abstract::Amperometry recording reveals the exocytosis of catecholamine from individual vesicles as a sequential process, typically beginning slowly with a prespike foot, accelerating sharply to initiate a spike, reaching a peak, and then decaying. This complex sequence reflects the interplay between diffusion, flux through a f...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2020.06.001

    authors: Jackson MB,Hsiao YT,Chang CW

    更新日期:2020-07-07 00:00:00

  • Electric field-induced changes in lipids investigated by modulated excitation FTIR spectroscopy.

    abstract::The effect of electric fields on dry oriented multibilayers of dimyristoylphosphatidylcholine (DMPC) was investigated by transmission Fourier transform infrared electric field modulated excitation (E-ME) spectroscopy. A periodic rectangular electric potential (0-150 V, 1.25 Hz, 28.4 degrees C +/- 0.2 degrees C) was ap...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(04)74104-1

    authors: Schwarzott M,Lasch P,Baurecht D,Naumann D,Fringeli UP

    更新日期:2004-01-01 00:00:00

  • Stochastic interdigitation as a toughening mechanism at the interface between tendon and bone.

    abstract::Reattachment and healing of tendon to bone poses a persistent clinical challenge and often results in poor outcomes, in part because the mechanisms that imbue the uninjured tendon-to-bone attachment with toughness are not known. One feature of typical tendon-to-bone surgical repairs is direct attachment of tendon to s...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.09.049

    authors: Hu Y,Birman V,Deymier-Black A,Schwartz AG,Thomopoulos S,Genin GM

    更新日期:2015-01-20 00:00:00

  • Routes to DNA accessibility: alternative pathways for nucleosome unwinding.

    abstract::The dynamic packaging of DNA into chromatin is a key determinant of eukaryotic gene regulation and epigenetic inheritance. Nucleosomes are the basic unit of chromatin, and therefore the accessible states of the nucleosome must be the starting point for mechanistic models regarding these essential processes. Although t...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2014.05.042

    authors: Schlingman DJ,Mack AH,Kamenetska M,Mochrie SGJ,Regan L

    更新日期:2014-07-15 00:00:00

  • Laser-Activated Polymeric Microcapsules for Ultrasound Imaging and Therapy: In Vitro Feasibility.

    abstract::Polymeric microcapsules with a light-absorbing dye incorporated in their shell can generate vapor microbubbles that can be spatiotemporally controlled by pulsed laser irradiation. These contrast agents of 6-8 μm in diameter can circulate through the vasculature, offering possibilities for ultrasound (molecular) imagin...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/j.bpj.2017.03.033

    authors: Lajoinie G,van Rooij T,Skachkov I,Blazejewski E,Veldhuis G,de Jong N,Kooiman K,Versluis M

    更新日期:2017-05-09 00:00:00

  • Energy transfer and charge separation kinetics in photosystem I: Part 1: Picosecond transient absorption and fluorescence study of cyanobacterial photosystem I particles.

    abstract::The energy transfer and charge separation kinetics of a photosystem I (PS I) core particle of an antenna size of 100 chlorophyll/P700 has been studied by combined fluorescence and transient absorption kinetics with picosecond resolution. This is the first combined picosecond study of transient absorption and fluoresce...

    journal_title:Biophysical journal

    pub_type: 杂志文章

    doi:10.1016/S0006-3495(93)81552-2

    authors: Holzwarth AR,Schatz G,Brock H,Bittersmann E

    更新日期:1993-06-01 00:00:00