Determination of Local Structure of 13C Selectively Labeled 47-mer Peptides as a Model for Gly-Rich Region of Nephila clavipes Dragline Silk Using a Combination of 13C Solid-State NMR and MD Simulation.
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| Title: | Determination of Local Structure of 13C Selectively Labeled 47-mer Peptides as a Model for Gly-Rich Region of Nephila clavipes Dragline Silk Using a Combination of 13C Solid-State NMR and MD Simulation. |
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| Authors: | Tetsuo Asakura1 asakura@cc.tuat.ac.jp, Akio Nishimura1, Yugo Tasei1 |
| Source: | Macromolecules. 5/22/2018, Vol. 51 Issue 10, p3608-3619. 12p. |
| Subjects: | Nephila pilipes, Nuclear magnetic resonance |
| Abstract: | For the first time, we elucidate the complex structure of the Gly-rich regions in Nephila clavipes dragline silk through synergistic experimental and theoretical studies. First, the 13C selectively labeled 47-mer peptides selected from the glycine (Gly)-rich region of N. clavipes dragline silk were synthesized. The 13C CP/MAS NMR spectra were analyzed to determine the fractions of the conformations of individual Gly and Ala residues through 13C conformation-dependent chemical shifts and peak deconvolution. By comparing the 13C solid-state NMR spectra of several simple model peptides, the presence of 31 helix in the 47-mer peptides was disproved, and the (Ala)6 regions were shown to form β-sheet structure in the staggered arrangement. Although the fraction of β-sheet components tended to increase and the fraction of random coil component decrease toward both chain ends, significant change in the fractions was observed depending on the amino acid position. These results were successfully rationalized through molecular dynamics simulation. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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