Predicting the redox state and secondary structure of cysteine residues in proteins using NMR chemical shifts

Ching Cheng Wang, Jui Hung Chen, Shih His Yin, Woei-Jer Chuang

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We report 2D cluster analyses of 1Hα, 1HN, 13Cα, and 13C′ versus 13Cβ NMR chemical shifts (CSs) that can be used to predict the redox state and secondary structure of cysteine residues in proteins. A database of cysteine 1H α, 1Hβ2, 1H β3, 1HN, 13Cα, 13Cβ, 13C′, and 15N H CSs as a function of secondary structure and redox state was constructed from BioMagResBank entries. One-dimensional statistical analysis showed that cysteine 1Hα, 1HN, 13Cα, 13C′, and 15NH CSs reflected the secondary structure, and that cysteine Cβ CS is extremely sensitive to the redox state. In contrast, cysteine 1Hβ CS was not correlated with its redox state or secondary structure. Two-dimensional cluster analysis revealed that 2D Cα/Cβ, C′/Cβ, HN/Cβ, and Hα/Cβ clusters were helpful in distinguishing both the redox state and secondary structure of cysteine residues. Based on these results, we derived rules using a score matrix to predict the redox state and secondary structure of cysteines using their CSs. The score matrix predicts the redox state and secondary structure of cysteine residues in proteins with ∼90% accuracy. This suggests that the redox state and secondary structure of cysteine residues in peptides and proteins can be obtained from their CSs without recourse to nuclear Overhauser effect measurements.

Original languageEnglish
Pages (from-to)219-226
Number of pages8
JournalProteins: Structure, Function and Genetics
Volume63
Issue number1
DOIs
Publication statusPublished - 2006 Apr 1

All Science Journal Classification (ASJC) codes

  • Structural Biology
  • Biochemistry
  • Molecular Biology

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