PMID:17600831
| Citation |
Wei, Y, Huyghues-Despointes, BM, Tsai, J and Scholtz, JM (2007) NMR study and molecular dynamics simulations of optimized beta-hairpin fragments of protein G. Proteins 69:285-96 |
|---|---|
| Abstract |
The stability and structure of several beta-hairpin peptide variants derived from the C-terminus of the B1 domain of protein G were investigated by a number of experimental and computational techniques. Our analysis shows that the structure and stability of this hairpin can be greatly affected by one or a few simple mutations. For example, removing an unfavorable charge near the N-terminus of the peptide (Glu42 to Gln or Thr) or optimization of the N-terminal charge-charge interactions (Gly41 to Lys) both stabilize the peptide, even in water. Furthermore, a simple replacement of a charged residue in the turn (Asp47 to Ala) changes the beta-turn conformation. Finally, we show that the effects of combining these single mutations are additive, suggesting that independent stabilizing interactions can be isolated and evaluated in a simple model system. Our results indicate that the structure and stability of this beta-hairpin peptide can be modulated in numerous ways and thus contributes toward a more complete understanding of this important model beta-hairpin as well as to the folding and stability of larger peptides and proteins. |
| Links |
PubMed Online version:10.1002/prot.21494 |
| Keywords |
Amino Acid Sequence; Amino Acid Substitution; Computer Simulation; Crystallography, X-Ray; Magnetic Resonance Spectroscopy; Models, Molecular; Molecular Sequence Data; Nerve Tissue Proteins/chemistry; Nerve Tissue Proteins/genetics; Nerve Tissue Proteins/metabolism; Nuclear Magnetic Resonance, Biomolecular; Peptide Fragments/chemical synthesis; Peptide Fragments/genetics; Peptide Fragments/metabolism; Protein Structure, Secondary; Protein Structure, Tertiary; Thermodynamics |
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