Spatial structure of peptides determined by residual dipolar couplings analysis |
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Authors: | Klochkov Vladimir V Baikeev Roustem F Skirda Vladimir D Klochkov Anton V Muhamadiev Farhat R Baskyr Igor Berger Stefan |
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Institution: | Department of Physics, Kazan State University, Kazan, Russian Federation. |
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Abstract: | The gated decoupled (13)C NMR spectra of a dipeptide (Glu-Trp) and a tetrapeptide (NAc-Ser-Phe-Val-Gly-OMe) were recorded in D(2)O and in a lyotropic alignment medium (pentaethylene glycol monododecyl ether/n-hexanol). The residual dipolar couplings were extracted as the differences between the observed couplings for the magnetic nuclei dissolved in the latter and former media. Using a computational optimization, the spatial structures of the compounds were calculated starting from their respective low energy conformations obtained on a semiempirical basis. The uniformity of each conformation was confirmed by the solid-state (13)C NMR spectra of powder samples. Differences between the starting structures and final ones, optimized when employing residual dipolar couplings, are discussed. |
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Keywords: | NMR residual dipolar couplings oligopeptides lyotropic medium 13C NMR spatial structure pentaethylene glycol monododecyl ether (C12E5) |
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