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结合NMR和分子动力学构造波器,可以明确识别登革热蛋白酶NS2B/NS3pro的动态组合

Tatiana Agback1, Dmitry Lesovoy2,3, Xiao Han4

  • 1Department of Molecular Sciences, Swedish University of Agricultural Sciences, PO Box 7015, SE-750 07, Uppsala, Sweden.

Communications biology
|November 24, 2023
PubMed
概括

这项研究揭示了登革热蛋白酶NS2B/NS3pro在溶液中主要采用封闭形状,这挑战了以前的发现. 这种方法有助于识别真正的蛋白质结构,用于药物发现.

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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