Analysis of local molecular motions of aromatic sidechains in proteins by 2D and 3D fast MAS NMR spectroscopy and quantum mechanical calculations
Language English Country England, Great Britain Media print
Document type Journal Article, Research Support, N.I.H., Extramural, Research Support, Non-U.S. Gov't
Grant support
1P30GM110758-01
NIGMS NIH HHS - United States
R01 GM085306
NIGMS NIH HHS - United States
R01GM085306
NIGMS NIH HHS - United States
P50 GM082251
NIGMS NIH HHS - United States
P30 GM110758
NIGMS NIH HHS - United States
P50GM082251
NIGMS NIH HHS - United States
PubMed
26451400
PubMed Central
PMC4890705
DOI
10.1039/c5cp04475h
Knihovny.cz E-resources
- MeSH
- Cytoplasmic Dyneins chemistry MeSH
- Carbon Isotopes chemistry MeSH
- Quantum Theory MeSH
- Models, Molecular MeSH
- Nuclear Magnetic Resonance, Biomolecular MeSH
- Peptides chemistry MeSH
- Receptors, GABA-B chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Research Support, N.I.H., Extramural MeSH
- Names of Substances
- Cytoplasmic Dyneins MeSH
- Carbon Isotopes MeSH
- Peptides MeSH
- Receptors, GABA-B MeSH
We report a new multidimensional magic angle spinning NMR methodology, which provides an accurate and detailed probe of molecular motions occurring on timescales of nano- to microseconds, in sidechains of proteins. The approach is based on a 3D CPVC-RFDR correlation experiment recorded under fast MAS conditions (ν(R) = 62 kHz), where (13)C-(1)H CPVC dipolar lineshapes are recorded in a chemical shift resolved manner. The power of the technique is demonstrated in model tripeptide Tyr-(d)Ala-Phe and two nanocrystalline proteins, GB1 and LC8. We demonstrate that, through numerical simulations of dipolar lineshapes of aromatic sidechains, their detailed dynamic profile, i.e., the motional modes, is obtained. In GB1 and LC8 the results unequivocally indicate that a number of aromatic residues are dynamic, and using quantum mechanical calculations, we correlate the molecular motions of aromatic groups to their local environment in the crystal lattice. The approach presented here is general and can be readily extended to other biological systems.
Department of Chemistry and Biochemistry University of Delaware Newark Delaware USA
Institute of Organic Chemistry and Biochemistry AS CR Flemingovo nam 2 Prague Czech Republic
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