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Issue 33, 2019
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Unraveling the structural and chemical features of biological short hydrogen bonds

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Abstract

The three-dimensional architecture of biomolecules often creates specialized structural elements, notably short hydrogen bonds that have donor–acceptor separations below 2.7 Å. In this work, we statistically analyze 1663 high-resolution biomolecular structures from the Protein Data Bank and demonstrate that short hydrogen bonds are prevalent in proteins, protein–ligand complexes and nucleic acids. From these biological macromolecules, we characterize the preferred location, connectivity and amino acid composition in short hydrogen bonds and hydrogen bond networks, and assess their possible functional importance. Using electronic structure calculations, we further uncover how the interplay of the structural and chemical features determines the proton potential energy surfaces and proton sharing conditions in biological short hydrogen bonds.

Graphical abstract: Unraveling the structural and chemical features of biological short hydrogen bonds

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Publication details

The article was received on 26 Mar 2019, accepted on 30 Jun 2019 and first published on 01 Jul 2019


Article type: Edge Article
DOI: 10.1039/C9SC01496A
Chem. Sci., 2019,10, 7734-7745
  • Open access: Creative Commons BY-NC license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Unraveling the structural and chemical features of biological short hydrogen bonds

    S. Zhou and L. Wang, Chem. Sci., 2019, 10, 7734
    DOI: 10.1039/C9SC01496A

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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