Synergism between x-ray crystallography and NMR residual dipolar couplings in characterizing protein dynamics.
Journal
Structural dynamics (Melville, N.Y.)
ISSN: 2329-7778
Titre abrégé: Struct Dyn
Pays: United States
ID NLM: 101660872
Informations de publication
Date de publication:
Jul 2023
Jul 2023
Historique:
received:
30
04
2023
accepted:
23
06
2023
medline:
14
7
2023
pubmed:
14
7
2023
entrez:
14
7
2023
Statut:
epublish
Résumé
The important role of structural dynamics in protein function is widely recognized. Thermal or B-factors and their anisotropy, seen in x-ray analysis of protein structures, report on the presence of atomic coordinate heterogeneity that can be attributed to motion. However, their quantitative evaluation in terms of protein dynamics by x-ray ensemble refinement remains challenging. NMR spectroscopy provides quantitative information on the amplitudes and time scales of motional processes. Unfortunately, with a few exceptions, the NMR data do not provide direct insights into the atomic details of dynamic trajectories. Residual dipolar couplings, measured by solution NMR, are very precise parameters reporting on the time-averaged bond-vector orientations and may offer the opportunity to derive correctly weighted dynamic ensembles of structures for cases where multiple high-resolution x-ray structures are available. Applications to the SARS-CoV-2 main protease, M
Identifiants
pubmed: 37448874
doi: 10.1063/4.0000192
pii: 4.0000192
pmc: PMC10338066
doi:
Types de publication
Journal Article
Langues
eng
Pagination
040901Informations de copyright
© 2023 Author(s).
Déclaration de conflit d'intérêts
The authors have no conflicts to disclose.
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