Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH
Solid-state nuclear magnetic resonance (NMR) spectroscopy provides significant structural information regarding the conformation and dynamics of a variety of solid samples. In this study, we recorded the 13C and 15N solid-state NMR spectra of a self-assembled isoleucine-phenylalanine (Ile–...
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| Format: | Article |
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MDPI AG
2018-06-01
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| Series: | Magnetochemistry |
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| Online Access: | http://www.mdpi.com/2312-7481/4/3/30 |
| _version_ | 1818009451357011968 |
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| author | Izuru Kawamura Hiroki Shirakata Yumi Ozawa Batsaikhan Mijiddorj Kazuyoshi Ueda |
| author_facet | Izuru Kawamura Hiroki Shirakata Yumi Ozawa Batsaikhan Mijiddorj Kazuyoshi Ueda |
| author_sort | Izuru Kawamura |
| collection | DOAJ |
| description | Solid-state nuclear magnetic resonance (NMR) spectroscopy provides significant structural information regarding the conformation and dynamics of a variety of solid samples. In this study, we recorded the 13C and 15N solid-state NMR spectra of a self-assembled isoleucine-phenylalanine (Ile–Phe–OH) dipeptide. Immediately after the addition of hexane to a solution of concentrated peptide in ethyl acetate, the peptide visually aggregated into a nanofiber. Then, we obtained well-resolved 13C and 15N NMR signals of the natural, isotopic-abundant Ile–Phe–OH peptide in the nanofiber. Furthermore, we calculated the chemical shift values of the reported crystal structure of the Ile–Phe dipeptide via the density functional theory (DFT) calculation and compared these results with the experimental values. Notably, the two sets of values were in good agreement with each other, which indicated that the self-assembled structure closely reflected the crystal structure. Therefore, herein, we demonstrated that solid-state NMR characterization combined with DFT calculations is a powerful method for the investigation of molecular structures in self-assembled short peptides. |
| first_indexed | 2024-04-14T05:43:03Z |
| format | Article |
| id | doaj.art-6b4950b96d6443b18e46742d59ef0ce9 |
| institution | Directory Open Access Journal |
| issn | 2312-7481 |
| language | English |
| last_indexed | 2024-04-14T05:43:03Z |
| publishDate | 2018-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Magnetochemistry |
| spelling | doaj.art-6b4950b96d6443b18e46742d59ef0ce92022-12-22T02:09:23ZengMDPI AGMagnetochemistry2312-74812018-06-01433010.3390/magnetochemistry4030030magnetochemistry4030030Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OHIzuru Kawamura0Hiroki Shirakata1Yumi Ozawa2Batsaikhan Mijiddorj3Kazuyoshi Ueda4Graduate School of Engineering Science, Yokohama National University, Yokohama 2408501, JapanGraduate School of Engineering Science, Yokohama National University, Yokohama 2408501, JapanGraduate School of Engineering, Yokohama National University, Yokohama 2408501, JapanGraduate School of Engineering, Yokohama National University, Yokohama 2408501, JapanGraduate School of Engineering, Yokohama National University, Yokohama 2408501, JapanSolid-state nuclear magnetic resonance (NMR) spectroscopy provides significant structural information regarding the conformation and dynamics of a variety of solid samples. In this study, we recorded the 13C and 15N solid-state NMR spectra of a self-assembled isoleucine-phenylalanine (Ile–Phe–OH) dipeptide. Immediately after the addition of hexane to a solution of concentrated peptide in ethyl acetate, the peptide visually aggregated into a nanofiber. Then, we obtained well-resolved 13C and 15N NMR signals of the natural, isotopic-abundant Ile–Phe–OH peptide in the nanofiber. Furthermore, we calculated the chemical shift values of the reported crystal structure of the Ile–Phe dipeptide via the density functional theory (DFT) calculation and compared these results with the experimental values. Notably, the two sets of values were in good agreement with each other, which indicated that the self-assembled structure closely reflected the crystal structure. Therefore, herein, we demonstrated that solid-state NMR characterization combined with DFT calculations is a powerful method for the investigation of molecular structures in self-assembled short peptides.http://www.mdpi.com/2312-7481/4/3/30solid-state NMRdipeptideself-assemblynatural isotopic abundance |
| spellingShingle | Izuru Kawamura Hiroki Shirakata Yumi Ozawa Batsaikhan Mijiddorj Kazuyoshi Ueda Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH Magnetochemistry solid-state NMR dipeptide self-assembly natural isotopic abundance |
| title | Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH |
| title_full | Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH |
| title_fullStr | Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH |
| title_full_unstemmed | Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH |
| title_short | Solid-State NMR Characterization of the Structure of Self-Assembled Ile–Phe–OH |
| title_sort | solid state nmr characterization of the structure of self assembled ile phe oh |
| topic | solid-state NMR dipeptide self-assembly natural isotopic abundance |
| url | http://www.mdpi.com/2312-7481/4/3/30 |
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