ArticleBiophysical journal2005
Homology model of the GABAA receptor examined using Brownian dynamics.
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 25 papers.
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Who cites it
25 citing papers in PubMed, 58 citations in OpenAlex.
- Photopharmacology of Ion Channels through the Light of the Computational Microscope.International journal of molecular sciences · 2021Review
- Engineering a light-regulated GABAA receptor for optical control of neural inhibition.ACS chemical biology · 2014Article
- Probing the orthosteric binding site of GABAA receptors with heterocyclic GABA carboxylic acid bioisosteres.Neurochemical research · 2014Review
- A unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sites.PloS one · 2013Article
- Chloride ions in the pore of glycine and GABA channels shape the time course and voltage dependence of agonist currents.The Journal of neuroscience : the official journal of the Society for Neuroscience · 2011Article
- A tight coupling between β₂Y97 and β₂F200 of the GABA(A) receptor mediates GABA binding.Journal of neurochemistry · 2011Article
- Three arginines in the GABAA receptor binding pocket have distinct roles in the formation and stability of agonist- versus antagonist-bound complexes.Molecular pharmacology · 2011Article
- Rings of charge within the extracellular vestibule influence ion permeation of the 5-HT3A receptor.The Journal of biological chemistry · 2011Article
- A state-dependent salt-bridge interaction exists across the β/α intersubunit interface of the GABAA receptor.Molecular pharmacology · 2011Article
- Testing the applicability of Nernst-Planck theory in ion channels: comparisons with Brownian dynamics simulations.PloS one · 2011Article
- Article
- Design, synthesis, and subtype selectivity of 3,6-disubstituted β-carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents for treatment of alcohol abuse.Bioorganic & medicinal chemistry · 2010Article
- Synthetic chloride-selective carbon nanotubes examined by using molecular and stochastic dynamics.Biophysical journal · 2010Article
- A residue in loop 9 of the beta2-subunit stabilizes the closed state of the GABAA receptor.The Journal of biological chemistry · 2010Article
- Novel structural determinants of single channel conductance and ion selectivity in 5-hydroxytryptamine type 3 and nicotinic acetylcholine receptors.The Journal of physiology · 2010Review
- Ion conduction in ligand-gated ion channels: Brownian dynamics studies of four recent crystal structures.Biophysical journal · 2010Article
- Loop 2 structure in glycine and GABA(A) receptors plays a key role in determining ethanol sensitivity.The Journal of biological chemistry · 2009Article
- Modeling neuronal nicotinic and GABA receptors: important interface salt-links and protein dynamics.Biophysical journal · 2009Article
- Computational study of the transmembrane domain of the acetylcholine receptor.European biophysics journal : EBJ · 2009Article
- Rational design of alpha-conotoxin analogues targeting alpha7 nicotinic acetylcholine receptors: improved antagonistic activity by incorporation of proline derivatives.The Journal of biological chemistry · 2009Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We have developed a homology model of the GABA(A) receptor, using the subunit combination of alpha1beta2gamma2, the most prevalent type in the mammalian brain. The model is produced in two parts: the membrane-embedded channel domain and the extracellular N-terminal domain. The pentameric transmembrane domain model is built by modeling each subunit by homology with the equivalent subunit of the heteropentameric acetylcholine receptor transmembrane domain. This segment is then joined with the extracellular domain built by homology with the acetylcholine binding protein. The all-atom model forms a wide extracellular vestibule that is connected to an oval chamber near the external surface of the membrane. A narrow, cylindrical transmembrane channel links the outer segment of the pore to a shallow intracellular vestibule. The physiological properties of the model so constructed are examined using electrostatic calculations and Brownian dynamics simulations. A deep energy well of approximately 80 kT accommodates three Cl(-) ions in the narrow transmembrane channel and seven Cl(-) ions in the external vestibule. Inward permeation takes place when one of the ions queued in the external vestibule enters the narrow segment and ejects the innermost ion. The model, when incorporated into Brownian dynamics, reproduces key experimental features, such as the single-channel current-voltage-concentration profiles. Finally, we simulate the gamma2 K289M epilepsy inducing mutation and examine Cl(-) ion permeation through the mutant receptor.
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