An experimental charge density of HEPES

Acta Crystallographica. Section B, Structural Science
Paweł SledźKrzysztof Woźniak

Abstract

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.

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Citations

Mar 15, 2012·Biochemical and Biophysical Research Communications·Tina Vognsen, Ole Kristensen
Oct 3, 2014·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Katarzyna N JarzembskaMichał K Cyrański
Jul 8, 2016·Science Advances·Magdalena WoińskaDylan Jayatilaka
Aug 2, 2017·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Katarzyna N JarzembskaKrzysztof Woźniak
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Kunal Kumar JhaPaulina Maria Dominiak
Sep 23, 2018·The Journal of General Physiology·Gopireddy Raghavender ReddyYang K Xiang
May 24, 2021·Analytica Chimica Acta·Satyam AnandShalini Gupta

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