Solution structures of cyclosporin A and its complex with dysprosium(III) in SDS micelles: NMR and molecular dynamics studies

Bernardi  F; DAmelio  N; Gaggelli  EMolteni  EValensin  G

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Solution structures of cyclosporin A and its complex with dysprosium(III) in SDS micelles: NMR and molecular dynamics studies

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Cyclosporin A (CsA) is a cyclic naturally occurring peptide used to prevent graft rejection in organ transplantations. Its immunosuppressive activity is due to the formation of a complex with cyclophilin A (Cyp), in which the cis (9)MeLeu-(10)MeLeu amide bond of CsA assumes a trans conformation. The mechanism of the conformational inversion has not been delineated, but it has been postulated that metal ions binding induces a conformational change that enables CsA to bind Cyp. In this work, we solved the structures of CsA in sodium dodecyl sulfate (SDS) micelles (which enhance its solubility and mimic the hydrophobic environment clinically used for drug delivery) and its complex with Dy(III) ion, whose coordination chemistry is frequently used to reproduce the effect of Ca(II). The paramagnetic properties of Dy(III) allowed us to build up a structure using proton relaxation enhancements, which remains stable in a MD simulation in the micelle environment.

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |2008年第3期|828-835|共8页
作者
Bernardi F; DAmelio N; Gaggelli EMolteni EValensin G;
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作者单位

Univ Siena, Dept Chem, I-53100 Siena, Italy;

Univ Siena, NMR Ctr, I-53100 Siena, Italy;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
关键词
PEPTIDE CONFORMATIONS; CHEMICAL-SHIFTS; CYCLOPHILIN; PROTEIN; H-1; SOLUBILIZATION; MAGNESIUM(II); ASSIGNMENT; C-13-NMR; SPECTRA;

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Solution structures of cyclosporin A and its complex with dysprosium(III) in SDS micelles: NMR and molecular dynamics studies

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