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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Single-crystal neutron diffraction analysis of anion-cation interactions in perdeuteroacetylcholine bromide at 100 K
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Single-crystal neutron diffraction analysis of anion-cation interactions in perdeuteroacetylcholine bromide at 100 K

机译：单氘代乙酰基胆碱溴化物中阴离子-阳离子相互作用的单晶中子衍射分析，100 K

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摘要

The interaction of the neurotransmitter acetylcholine with receptor binding sites has been well studied over the years, but much is still unknown about how intermolecular forces govern the lock-and-key fit. Here we present an analysis of cation-anion hydrogen-bond interactions in a single crystal of perdeuteroacetylcholine bromide, using pulsed neutron diffraction data to refine the X-ray crystal structure. The molecule crystallizes in space group P2(1), with a = 10.951 (4), b = 13.396 (8), c = 7.072 (4) Angstrom, beta = 108.88 (3)degrees, Z = 4. The final refinement included anisotropic temperature factors on all atoms and converged to wR(F) = 0.055 (244 parameters). The pyramidal configuration of C-D ... Br- contacts observed in the crystal is in good agreement with ab initio molecular orbital predictions of favoured configuration and is consistent to the N atom. There is evidence that close contact with Br- is hindered by the repulsive influence of the ester O atoms, dependent on the conformation of the acetylcholine cation. This is the most detailed picture to date of close interatomic contacts around the cation and analogies are drawn with the bonding of acetylcholine to its receptors.
机译：多年来，已经很好地研究了神经递质乙酰胆碱与受体结合位点之间的相互作用，但是关于分子间力如何控制钥匙和钥匙的配合仍然未知。在这里，我们使用脉冲中子衍射数据细化X射线晶体结构，对全氘乙酰胆碱溴化物单晶中阳离子-阴离子氢键相互作用的分析。该分子在空间组P2（1）/ n中结晶，a = 10.951（4），b = 13.396（8），c = 7.072（4）埃，beta = 108.88（3）度，Z = 4.最终优化包括所有原子上的各向异性温度因子，并收敛到wR（F）= 0.055（244个参数）。在晶体中观察到的C-D ... Br-接触的锥体构型与有利构型的从头算分子轨道预测非常吻合，并且与N原子一致。有证据表明，取决于乙酰胆碱阳离子的构象，酯O原子的排斥作用会阻碍与Br-的紧密接触。这是迄今为止最详细的图片，表明围绕阳离子的原子间紧密接触，并且通过乙酰胆碱与其受体的键合得出类比。

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