PMID:11743202
| Citation |
de Groot, BL and Grubmüller, H (2001) Water permeation across biological membranes: mechanism and dynamics of aquaporin-1 and GlpF. Science 294:2353-7 |
|---|---|
| Abstract |
"Real time" molecular dynamics simulations of water permeation through human aquaporin-1 (AQP1) and the bacterial glycerol facilitator GlpF are presented. We obtained time-resolved, atomic-resolution models of the permeation mechanism across these highly selective membrane channels. Both proteins act as two-stage filters: Conserved fingerprint [asparagine-proline-alanine (NPA)] motifs form a selectivity-determining region; a second (aromatic/arginine) region is proposed to function as a proton filter. Hydrophobic regions near the NPA motifs are rate-limiting water barriers. In AQP1, a fine-tuned water dipole rotation during passage is essential for water selectivity. In GlpF, a glycerol-mediated "induced fit" gating motion is proposed to generate selectivity for glycerol over water. |
| Links |
PubMed Online version:10.1126/science.1062459 |
| Keywords |
Amino Acid Motifs; Aquaporin 1; Aquaporins/chemistry; Aquaporins/metabolism; Bacterial Outer Membrane Proteins/chemistry; Bacterial Outer Membrane Proteins/metabolism; Cell Membrane Permeability; Computer Simulation; Crystallography, X-Ray; Escherichia coli Proteins; Glycerol/metabolism; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Kinetics; Lipid Bilayers; Membrane Potentials; Models, Biological; Models, Molecular; Permeability; Protein Conformation; Protein Structure, Secondary; Protons; Static Electricity; Thermodynamics; Time Factors; Water/chemistry; Water/metabolism |
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