Click here to close
Hello! We notice that you are using Internet Explorer, which is not supported by Xenbase and may cause the site to display incorrectly.
We suggest using a current version of Chrome,
FireFox, or Safari.
Biochim Biophys Acta Biomembr
2019 May 01;18615:988-996. doi: 10.1016/j.bbamem.2019.02.007.
Show Gene links
Show Anatomy links
Cooperativity and allostery in aquaporin 0 regulation by Ca2.
Freites JA
,
Németh-Cahalan KL
,
Hall JE
,
Tobias DJ
.
???displayArticle.abstract???
Aquaporin 0 (AQP0) is essential for eyelens homeostasis as is regulation of its water permeability by Ca2+, which occurs through interactions with calmodulin (CaM), but the underlying molecular mechanisms are not well understood. Here, we use molecular dynamics (MD) simulations on the microsecond timescale under an osmotic gradient to explicitly model water permeation through the AQP0 channel. To identify any structural features that are specific to water permeation through AQP0, we also performed simulations of aquaporin 1 (AQP1) and a pure mixed lipid bilayer under the same conditions. The relative single-channel water osmotic permeability coefficients (pf) calculated from all of our simulations are in reasonable agreement with experiment. Our simulations allowed us to characterize the dynamics of the key structural elements that modulate the diffusion of water single-files through the AQP0 and AQP1 pores. We find that CaM binding influences the collective dynamics of the whole AQP0 tetramer, promoting the closing of both the extracellular and intracellular gates by inducing cooperativity between neighboring subunits.
Amadei,
On the convergence of the conformational coordinates basis set obtained by the essential dynamics analysis of proteins' molecular dynamics simulations.
1999, Pubmed
Amadei,
On the convergence of the conformational coordinates basis set obtained by the essential dynamics analysis of proteins' molecular dynamics simulations.
1999,
Pubmed
Chandy,
Comparison of the water transporting properties of MIP and AQP1.
1997,
Pubmed
,
Xenbase
David,
Principal component analysis: a method for determining the essential dynamics of proteins.
2014,
Pubmed
Fields,
Calmodulin Gates Aquaporin 0 Permeability through a Positively Charged Cytoplasmic Loop.
2017,
Pubmed
,
Xenbase
Gonen,
Aquaporin-0 membrane junctions reveal the structure of a closed water pore.
2004,
Pubmed
Grant,
Bio3d: an R package for the comparative analysis of protein structures.
2006,
Pubmed
Han,
Water transport in AQP0 aquaporin: molecular dynamics studies.
2006,
Pubmed
Harries,
The channel architecture of aquaporin 0 at a 2.2-A resolution.
2004,
Pubmed
Hashido,
Comparative simulations of aquaporin family: AQP1, AQPZ, AQP0 and GlpF.
2005,
Pubmed
Hashido,
Water transport in aquaporins: osmotic permeability matrix analysis of molecular dynamics simulations.
2007,
Pubmed
Hill,
Isolation and characterization of the Xenopus oocyte plasma membrane: a new method for studying activity of water and solute transporters.
2005,
Pubmed
,
Xenbase
Horner,
The mobility of single-file water molecules is governed by the number of H-bonds they may form with channel-lining residues.
2015,
Pubmed
Huang,
CHARMM36m: an improved force field for folded and intrinsically disordered proteins.
2017,
Pubmed
Humphrey,
VMD: visual molecular dynamics.
1996,
Pubmed
Jensen,
Dynamic control of slow water transport by aquaporin 0: implications for hydration and junction stability in the eye lens.
2008,
Pubmed
Klauda,
Update of the CHARMM all-atom additive force field for lipids: validation on six lipid types.
2010,
Pubmed
Lippert,
Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure.
2013,
Pubmed
Murata,
Structural determinants of water permeation through aquaporin-1.
2000,
Pubmed
Németh-Cahalan,
Molecular basis of pH and Ca2+ regulation of aquaporin water permeability.
2004,
Pubmed
,
Xenbase
Németh-Cahalan,
pH and calcium regulate the water permeability of aquaporin 0.
2000,
Pubmed
,
Xenbase
Németh-Cahalan,
Regulation of AQP0 water permeability is enhanced by cooperativity.
2013,
Pubmed
,
Xenbase
Phillips,
Scalable molecular dynamics with NAMD.
2005,
Pubmed
Qiu,
Dynamic and energetic mechanisms for the distinct permeation rate in AQP1 and AQP0.
2010,
Pubmed
Reichow,
Allosteric mechanism of water-channel gating by Ca2+-calmodulin.
2013,
Pubmed
Reichow,
Noncanonical binding of calmodulin to aquaporin-0: implications for channel regulation.
2008,
Pubmed
Saboe,
Role of Pore-Lining Residues in Defining the Rate of Water Conduction by Aquaporin-0.
2017,
Pubmed
,
Xenbase
Sui,
Structural basis of water-specific transport through the AQP1 water channel.
,
Pubmed
Wambo,
Computing osmotic permeabilities of aquaporins AQP4, AQP5, and GlpF from near-equilibrium simulations.
2017,
Pubmed
Yang,
Water and glycerol permeabilities of aquaporins 1-5 and MIP determined quantitatively by expression of epitope-tagged constructs in Xenopus oocytes.
1997,
Pubmed
,
Xenbase
Zhu,
Collective diffusion model for water permeation through microscopic channels.
2004,
Pubmed
de Groot,
The dynamics and energetics of water permeation and proton exclusion in aquaporins.
2005,
Pubmed
