A Comprehensive Analysis of Anion-Quadrupole Interactions in Protein Structures

Biochemistry
Suvobrata ChakravartyMona Alshamrani

Abstract

The edgewise interactions of anions with phenylalanine (Phe) aromatic rings in proteins, known as anion-quadrupole interactions, have been well studied. However, the anion-quadrupole interactions of the tyrosine (Tyr) and tryptophan (Trp) rings have been less well studied, probably because these have been considered weaker than interactions of anions hydrogen bonded to Trp/Tyr side chains. Distinguishing such hydrogen bonding interactions, we comprehensively surveyed the edgewise interactions of certain anions (aspartate, glutamate, and phosphate) with Trp, Tyr, and Phe rings in high-resolution, nonredundant protein single chains and interfaces (protein-protein, DNA/RNA-protein, and membrane-protein). Trp/Tyr anion-quadrupole interactions are common, with Trp showing the highest propensity and average interaction energy for this type of interaction. The energy of an anion-quadrupole interaction (-15.0 to 0.0 kcal/mol, based on quantum mechanical calculations) depends not only on the interaction geometry but also on the ring atom. The phosphate anions at DNA/RNA-protein interfaces interact with aromatic residues with energies comparable to that of aspartate/glutamate anion-quadrupole interactions. At DNA-protein interfaces, the ...Continue Reading

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Citations

Sep 14, 2019·Journal of Computational Chemistry·Fang-Yu Lin, Alexander D MacKerell
Aug 21, 2019·Scientific Reports·Mame Ndew MbayeMarianne Rooman
Sep 8, 2020·Acta Physiologica·Sherif KhedrMelanie Martin
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Apr 3, 2019·Journal of the American Chemical Society·Cate S AnstöterJan R R Verlet
Jun 28, 2019·ACS Chemical Biology·Robert W Newberry, Ronald T Raines
Sep 19, 2019·Journal of the American Chemical Society·Hong ZengFeihe Huang

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