Neutron crystallography for the study of hydrogen bonds in macromolecules

Oksanen, Esko; Chen, Julian C.; Fisher, Zoe

doi:10.3390/molecules22040596

Neutron crystallography for the study of hydrogen bonds in macromolecules

Journal Article · Fri Apr 07 00:00:00 EDT 2017 · Molecules

DOI:https://doi.org/10.3390/molecules22040596· OSTI ID:1352431

Oksanen, Esko ^[1]; ^[2]; Fisher, Zoe ^[3]

European Spallation Source (ESS), Lund (Sweden); Lund Univ. (Sweden). Dept. of Biochemistry and Structural Biology
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
European Spallation Source (ESS), Lund (Sweden); Lund Univ. (Sweden). Dept. of Biology

The hydrogen bond (H bond) is one of the most important interactions that form the foundation of secondary and tertiary protein structure. Beyond holding protein structures together, H bonds are also intimately involved in solvent coordination, ligand binding, and enzyme catalysis. The H bond by definition involves the light atom, H, and it is very difficult to study directly, especially with X-ray crystallographic techniques, due to the poor scattering power of H atoms. Neutron protein crystallography provides a powerful, complementary tool that can give unambiguous information to structural biologists on solvent organization and coordination, the electrostatics of ligand binding, the protonation states of amino acid side chains and catalytic water species. The method is complementary to X-ray crystallography and the dynamic data obtainable with NMR spectroscopy. Also, as it gives explicit H atom positions, it can be very valuable to computational chemistry where exact knowledge of protonation and solvent orientation can make a large difference in modeling. Finally, this article gives general information about neutron crystallography and shows specific examples of how the method has contributed to structural biology, structure-based drug design; and the understanding of fundamental questions of reaction mechanisms.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE Office of Science (SC). Biological and Environmental Research (BER) (SC-23)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1352431

Report Number(s):: LA-UR-17-22132

Journal Information:: Molecules, Journal Name: Molecules Journal Issue: 4 Vol. 22; ISSN 1420-3049

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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