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.
Fig. 1. a Simulation system of an hAQP1 tetramer (green, gray, red, and yellow space-filling representation) embedded in a POPE lipid bilayer (gray) and surrounded by water (red, white). b Starting positions for TEA_dockMD as described in the text. The tetramer is represented as cartoons and TEA in space-filling representation. c Starting positions for TEA_20random. Twenty TEA molecules were randomly placed in the bulk water. d TEA binding site defined via the distribution of TEA nitrogen positions obtained from TEA_dockMD (gray spheres), TEA_20random (magenta spheres), and umbrella sampling (orange spheres)
Fig. 2. Potential of mean force for TEA binding along the channel axes in the upper vestibule of the water pore. The inset shows IC50 values computed from PMFs for different equilibration times. For a detailed description, see text
Berger,
Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature.
1997, Pubmed
Berger,
Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature.
1997,
Pubmed Brooks,
Inhibition of aquaporin-1 water permeability by tetraethylammonium: involvement of the loop E pore region.
2000,
Pubmed
,
Xenbase de Groot,
Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF.
2001,
Pubmed de Groot,
Water permeation through gramicidin A: desformylation and the double helix: a molecular dynamics study.
2002,
Pubmed Detmers,
Quaternary ammonium compounds as water channel blockers. Specificity, potency, and site of action.
2006,
Pubmed Hoque,
Aquaporin 1 is overexpressed in lung cancer and stimulates NIH-3T3 cell proliferation and anchorage-independent growth.
2006,
Pubmed King,
From structure to disease: the evolving tale of aquaporin biology.
2004,
Pubmed Niemietz,
New potent inhibitors of aquaporins: silver and gold compounds inhibit aquaporins of plant and human origin.
2002,
Pubmed Preston,
Appearance of water channels in Xenopus oocytes expressing red cell CHIP28 protein.
1992,
Pubmed
,
Xenbase Preston,
The mercury-sensitive residue at cysteine 189 in the CHIP28 water channel.
1993,
Pubmed
,
Xenbase Verkman,
More than just water channels: unexpected cellular roles of aquaporins.
2005,
Pubmed Vriend,
WHAT IF: a molecular modeling and drug design program.
1990,
Pubmed Yang,
Comparative efficacy of HgCl2 with candidate aquaporin-1 inhibitors DMSO, gold, TEA+ and acetazolamide.
2006,
Pubmed Yool,
Tetraethylammonium block of water flux in Aquaporin-1 channels expressed in kidney thin limbs of Henle's loop and a kidney-derived cell line.
2002,
Pubmed
,
Xenbase Zeidel,
Reconstitution of functional water channels in liposomes containing purified red cell CHIP28 protein.
1992,
Pubmed
,
Xenbase
