Abstract A hypothesis on the structure of the key complex in chronic beryllium disease (CBD) is discussed with respect to the current knowledge on CBD, and with respect to the constraints implied by the coordination chemistry of beryllium and experimental data on the engaged protein complexes. The structure hypothesis is based on the [Be4O]6+ moiety as a coordination center, which is also found in the so called “basic beryllium carboxylates”. The structure of a small molecular model, optimized at the DFT level of theory, is used to compare the structural demands of this coordination center with a structure of the in vitro model of a beryllium immunoprotein complex determined previously by protein crystallography (Clayton & al., Cell 2014, 158, 132). 9Be NMR chemical shielding values, quadrupole coupling constants and asymmetry parameters (η) have been calculated.

中文翻译：

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慢性铍病关键复合物的一致模型

摘要 结合目前关于 CBD 的知识，以及铍的配位化学和参与蛋白复合物的实验数据所隐含的限制，讨论了关于慢性铍病 (CBD) 关键复合物结构的假设。结构假设基于 [Be4O]6+ 部分作为配位中心，这也存在于所谓的“碱性铍羧酸盐”中。在 DFT 理论水平优化的小分子模型的结构用于比较该协调中心的结构需求与先前通过蛋白质晶体学确定的铍免疫蛋白复合物体外模型的结构（Clayton & al. , 细胞 2014, 158, 132)。9Be NMR化学屏蔽值，