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Quantitative comparison of the hydrogen bond network of A-state and native ubiquitin by hydrogen bond scalar couplings.

Abstract : The backbone hydrogen bond (H-bond) network of the partially folded A-state of ubiquitin (60% methanol, 40% water, pH 2) has been characterized quantitatively by (h3)J(NC)(') H-bond scalar couplings between the (15)N nuclei of amino acid H-bond donors and the (13)C carbonyl nuclei of the acceptors. Results on (h3)J(NC)(') couplings and the amide proton ((1)H(N)) chemical shifts for the A-state are compared quantitatively to the native state. The (h3)J(NC)(') correlations of the A-state show intact, nativelike H-bonds of the first beta-hairpin beta1/beta2 and the alpha-helix, albeit at lower strength, whereas the H-bonds in the C-terminal part change from a pure beta-structure to an all alpha-helical H(N)(i)-->O(i-4) connectivity pattern. A residue-specific analysis reveals that the conformations within the conserved secondary structure segments are much more homogeneous in the A-state than in the native state. Thus, the strong asymmetry of (h3)J(NC)(') couplings and (1)H(N) chemical shifts between the interior and exterior sides of the native state alpha-helix vanishes in the A-state. This indicates that the bend of this helix around the native state hydrophobic core is released in the homogeneous solvent environment of the A-state. Similarly, an irregularity in the behavior of H-bond I3-->L15 in hairpin beta1/beta2, which results from strong contacts to strand beta5 in the native state, is absent in the A-state. These findings rationalize the behavior of the (1)H(N) chemical shifts in both states and indicate that the A-state is in many aspects similar to the onset of thermal denaturation of the native state.
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Contributor : Cécile Roux <>
Submitted on : Tuesday, March 10, 2009 - 2:13:34 PM
Last modification on : Thursday, November 5, 2020 - 2:04:01 PM

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Florence Cordier, Stephan Grzesiek. Quantitative comparison of the hydrogen bond network of A-state and native ubiquitin by hydrogen bond scalar couplings.. Biochemistry, American Chemical Society, 2004, 43 (35), pp.11295-301. ⟨10.1021/bi049314f⟩. ⟨pasteur-00367124⟩



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