Fast collective motions of backbone in transmembrane α helices are critical to water transfer of aquaporin.
Sci Adv
; 10(19): eade9520, 2024 May 10.
Article
in En
| MEDLINE
| ID: mdl-38718112
ABSTRACT
Fast collective motions are widely present in biomolecules, but their functional relevance remains unclear. Herein, we reveal that fast collective motions of backbone are critical to the water transfer of aquaporin Z (AqpZ) by using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and molecular dynamics (MD) simulations. A total of 212 residue site-specific dipolar order parameters and 158 15N spin relaxation rates of the backbone are measured by combining the 13C- and 1H-detected multidimensional ssNMR spectra. Analysis of these experimental data by theoretic models suggests that the small-amplitude (~10°) collective motions of the transmembrane α helices on the nanosecond-to-microsecond timescales are dominant for the dynamics of AqpZ. The MD simulations demonstrate that these collective motions are critical to the water transfer efficiency of AqpZ by facilitating the opening of the channel and accelerating the water-residue hydrogen bonds renewing in the selectivity filter region.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Water
/
Aquaporins
/
Molecular Dynamics Simulation
Language:
En
Journal:
Sci Adv
/
Sci. Adv
/
Science advances
Year:
2024
Document type:
Article