ArticleJournal of biomolecular NMR2010
Analysis of 13Calpha and 13Cbeta chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach.
Article in Journal of biomolecular NMR, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 35 citations in OpenAlex.
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- A redox switch regulates the assembly and anti-CRISPR activity of AcrIIC1.Nature communications · 2022Article
- Conformational ensemble of the TNF-derived peptide solnatide in solution.Computational and structural biotechnology journal · 2022Article
- Cysteines and Disulfide Bonds as Structure-Forming Units: Insights From Different Domains of Life and the Potential for Characterization by NMR.Frontiers in chemistry · 2020Review
- Residue-specific identification of phase separation hot spots of Alzheimer's-related protein tau.Chemical science · 2019Article
- Molecular Thermodynamics Using Nuclear Magnetic Resonance (NMR) Spectroscopy.Inventions (Basel, Switzerland) · 2019Article
- In-Depth Glyco-Peptidomics Approach Reveals Unexpected Diversity of Glycosylated Peptides and Atypical Post-Translational Modifications in Dendroaspis angusticeps Snake Venom.International journal of molecular sciences · 2017Article
- Structural Analysis of Human Cofilin 2/Filamentous Actin Assemblies: Atomic-Resolution Insights from Magic Angle Spinning NMR Spectroscopy.Scientific reports · 2017Article
- Predicting the redox state and secondary structure of cysteine residues using multi-dimensional classification analysis of NMR chemical shifts.Journal of biomolecular NMR · 2016Article
- (13)C-NMR studies on disulfide bond isomerization in bovine pancreatic trypsin inhibitor (BPTI).Journal of biomolecular NMR · 2016Article
- Article
- Quality assessment of protein NMR structures.Current opinion in structural biology · 2013Review
- Sequential nearest-neighbor effects on computed 13Calpha chemical shifts.Journal of biomolecular NMR · 2010Article
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
Abstract
Cysteines possess a unique property among the 20 naturally occurring amino acids: it can be present in proteins in either the reduced or oxidized form, and can regulate the activity of some proteins. Consequently, to augment our previous treatment of the other types of residues, the 13Calpha and 13Cbeta chemical shifts of 837 cysteines in disulfide-bonded cystine from a set of seven non-redundant proteins, determined by X-ray crystallography and NMR spectroscopy, were computed at the DFT level of theory. Our results indicate that the errors between observed and computed 13Calpha chemical shifts of such oxidized cysteines can be attributed to several effects such as: (a) the quality of the NMR-determined models, as evaluated by the conformational-average (ca) rmsd value; (b) the existence of high B-factor or crystal-packing effects for the X-ray-determined structures; (c) the dynamics of the disulfide bonds in solution; and (d) the differences in the experimental conditions under which the observed 13Calpha chemical shifts and the protein models were determined by either X-ray crystallography or NMR-spectroscopy. These quantum-chemical-based calculations indicate the existence of two, almost non-overlapped, basins for the oxidized and reduced -SH 13Cbeta, but not for the 13Calpha, chemical shifts, in good agreement with the observation of 375 13Calpha and 337 13Cbeta resonances from 132 proteins by Sharma and Rajarathnam (2000). Overall, our results indicate that explicit consideration of the disulfide bonds is a necessary condition for an accurate prediction of 13Calpha and 13Cbeta chemical shifts of cysteines in cystines.
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