ArticleBiophysical journal2005
Homology modeling and molecular dynamics simulations of transmembrane domain structure of human neuronal nicotinic acetylcholine receptor.
Article in Biophysical journal, 2005. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed, 45 citations in OpenAlex.
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- Determinants for α4β2 vs. α3β4 Subtype Selectivity of Pyrrolidine-Based nAChRs Ligands: A Computational Perspective with Focus on Recent cryo-EM Receptor Structures.Molecules (Basel, Switzerland) · 2021Article
- Inhibition of Mycobacterium-RmlA by Molecular Modeling, Dynamics Simulation, and Docking.Advances in bioinformatics · 2016Article
- Pentameric Ligand-gated Ion Channels : Insights from Computation.Molecular simulation · 2014Article
- GABA binding to an insect GABA receptor: a molecular dynamics and mutagenesis study.Biophysical journal · 2012Article
- NMR structures of the transmembrane domains of the α4β2 nAChR.Biochimica et biophysica acta · 2012Article
- Article
- The role of structured water in mediating general anesthetic action on alpha4beta2 nAChR.Physical chemistry chemical physics : PCCP · 2010Article
- Exploring the molecular basis for selective binding of Mycobacterium tuberculosis Asp kinase toward its natural substrates and feedback inhibitors: a docking and molecular dynamics study.Journal of molecular modeling · 2010Article
- NMR structure of the transmembrane domain of the n-acetylcholine receptor beta2 subunit.Biochimica et biophysica acta · 2010Article
- General anesthetic binding to neuronal alpha4beta2 nicotinic acetylcholine receptor and its effects on global dynamics.The journal of physical chemistry. B · 2009Article
- Molecular modeling and dynamics studies of purine nucleoside phosphorylase from Bacteroides fragilis.Journal of molecular modeling · 2009Article
- Molecular-dynamics simulations of ELIC-a prokaryotic homologue of the nicotinic acetylcholine receptor.Biophysical journal · 2009Article
- Behavioral differences between phosphatidic acid and phosphatidylcholine in the presence of the nicotinic acetylcholine receptor.Biophysical journal · 2008Article
- In silico models for the human alpha4beta2 nicotinic acetylcholine receptor.The journal of physical chemistry. B · 2008Article
- Structural answers and persistent questions about how nicotinic receptors work.Frontiers in bioscience : a journal and virtual library · 2008Review
- Mechanics of channel gating of the nicotinic acetylcholine receptor.PLoS computational biology · 2008Article
- Opened by a twist: a gating mechanism for the nicotinic acetylcholine receptor.European biophysics journal : EBJ · 2007Review
- Nanosecond-timescale conformational dynamics of the human alpha7 nicotinic acetylcholine receptor.Biophysical journal · 2007Article
- Targeted molecular dynamics study of C-loop closure and channel gating in nicotinic receptors.PLoS computational biology · 2006Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
A three-dimensional model of the transmembrane domain of a neuronal-type nicotinic acetylcholine receptor (nAChR), (alpha4)2(beta2)3, was constructed from a homology structure of the muscle-type nAChR recently determined by cryo-electron microscopy. The neuronal channel model was embedded in a fully hydrated DMPC lipid bilayer, and molecular-dynamics simulations were performed for 5 ns. A comparative analysis of the neuronal- versus muscle-type nAChR models revealed many conserved pore-lining residues, but an important difference was found near the periplasmic mouth of the pore. A flickering salt-bridge of alpha4-E266 with its adjacent beta2-K260 was observed in the neuronal-type channel during the course of the molecular-dynamics simulations. The narrowest region, with a pore radius of approximately 2 A formed by the salt-bridges, does not seem to be the restriction site for a continuous water passage. Instead, two hydrophobic rings, formed by alpha4-V259, alpha4-L263, and the homologous residues in the beta2-subunits, act as the gates for water flow, even though the region has a slightly larger pore radius. The model offers new insight into the water transport across the (alpha4)2(beta2)3 nAChR channel, and may lead to a better understanding of the structures, dynamics, and functions of this family of ion channels.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.