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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >NMR spectroscopy and molecular modelling studies of nitrosylcobalamin: further evidence that the deprotonated, base-off form is important for nitrosylcobalamin in solution
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NMR spectroscopy and molecular modelling studies of nitrosylcobalamin: further evidence that the deprotonated, base-off form is important for nitrosylcobalamin in solution

机译：亚硝基钴胺素的NMR光谱学和分子模型研究：进一步的证据表明，去质子化的碱解形式对于溶液中的亚硝基钴胺素很重要

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摘要

The structure of nitrosylcobalamin (NOCbl) in solution has been studied by NMR spectroscopy and the H-1 and C-13 NMR spectra have been assigned. C-13 and P-31 NMR chemical shifts, the UV-vis spectrum of NOCbl and the observed pK(base-off) value of similar to 5.1 for NOCbl provide evidence that a significant fraction of NOCbl is present in the base-off, 5,6-dimethylbenzimidazole (DMB) deprotonated, form in solution. NOE-restrained molecular mechanics modelling of base-on NOCbl gave annealed structures with minor conformational differences in the flexible side chains and the nucleotide loop position compared with the X-ray structure. A molecular dynamics simulation at 300 K showed that DMB remains in close proximity to the a face of the corrin in the base-off form of NOCbl. Simulated annealing calculations produced two major conformations of base-off NOCbl. In the first, the DMB is perpendicular to the corrin and its B3 nitrogen is about 3.1 angstrom away from and pointing directly at the metal ion; in the second the DMB is parallel to and tucked beneath the D ring of the corrin.
机译：已通过NMR光谱研究了溶液中亚硝酰基钴胺素（NOCbl）的结构，并指定了H-1和C-13 NMR光谱。 C-13和P-31 NMR化学位移，NOCbl的紫外-可见光谱以及NOCbl的观察到的pK（base-off）值与5.1相似，这提供了证据，表明NOCbl的大部分存在于碱基中， 5,6-二甲基苯并咪唑（DMB）去质子化，形成溶液。与X射线结构相比，基于NOEb1的NOE约束的分子力学建模得到的退火结构在柔性侧链和核苷酸环位置上构象差异较小。在300 K的分子动力学模拟表明，DMB仍以NOCbl的碱基形式保留在柯林表面附近。模拟退火计算产生了基态NOCbl的两个主要构型。首先，DMB垂直于柯林，其B3氮距金属离子约3.1埃，并直接指向金属离子。在第二个中，DMB与corrin的D环平行并藏在其下方。

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