An experimental charge density of HEPES

?ledzled P.; Kamiński R.; Chruszcz M.; Zimmerman M.D.; Minor W.; Woniak K.

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An experimental charge density of HEPES

机译：HEPES的实验电荷密度

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We report the experimental charge density of HEPES [4-(2-hydroxyethyl)-1- piperazineethanesulfonic acid], which is a common buffering agent. The structure was refined using the Hansen-Coppens formalism. The ability of the HEPES molecule to form stable intermolecular interactions and intermolecular hydrogen bonds in the crystal structure is discussed in terms of its buffering properties. The protonation mode observed in the crystal structure is different from that expected in solution, suggesting that additional factors must be taken into consideration in order to explain the solution properties of the compound. As ordered HEPES molecules are found in the active sites of proteins in several protein crystal structures, our results will allow for quantitative analysis of the electrostatic potential of the interacting surfaces of those proteins.

机译：我们报告了HEPES [4-（2-羟乙基）-1-哌嗪乙烷磺酸]的实验电荷密度，它是一种常见的缓冲剂。使用Hansen-Coppens形式主义对结构进行了完善。 HEPES分子在缓冲结构中形成稳定的分子间相互作用和分子间氢键的能力在晶体结构中进行了讨论。晶体结构中观察到的质子化模式不同于溶液中预期的质子化模式，这表明必须考虑其他因素才能解释化合物的溶液性质。由于在几种蛋白质晶体结构中蛋白质的活性位点中发现有序的HEPES分子，我们的结果将可以对这些蛋白质相互作用表面的静电势进行定量分析。

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《Acta Crystallographica, Section B. Structural Science》 |2010年第4期|共11页
作者
?ledzled P.; Kamiński R.; Chruszcz M.; Zimmerman M.D.; Minor W.; Woniak K.;
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正文语种 eng
中图分类晶体学;
关键词
Buffering properties; Experimental charge density; Hansen-Coppens formalism; HEPES; Multipole refinement;

机译：缓冲性能;实验电荷密度;Hansen-Coppens形式主义;HEPES;多极精细化;

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An experimental charge density of HEPES

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