The article 'Mining anion–aromatic interactions in the Protein Data Bank', co-authored by Dr hab. Robert Podgajny, Prof. UJ and Emilia Kuźniak-Glanowska was published in Chemical Science - the flagship journal of the Royal Society of Chemistry. The researchers are part of the Inorganic Molecular Materials Group at the JU Faculty of Chemistry. The paper was produced within the framework of the interdisciplinary PhD studies programme InterDokMed.

The project team led by Dr. hab. Robert Podgajny, Prof. UJ from the JU Faculty of Chemistry and Andrzej Bojarski from the Institute of Pharmacology of the Polish Academy of Sciences has performed a complex screening of Protein Data Bank (PDB) in order to determine the statistical distribution of anions around all 5- and 6-membered aromatic rings and analyse their mutual interactions. As a result three separate areas of anions’ accumulation in relation to the ring were identified and a comparative description of positioning preferences by different anionic groups in these areas was made. The researchers also performed a detailed sequence and secondary structure analysis, e.g. of anion–π interactions in the GNRA tetraloop in RNA and protein helical structures.

The results of the study are an important step towards a systematic analysis of PDB data in the context of biological activity of the molecules. It should also be noted that the new code source for the PDB research was produced, tested and made available for free at github.com.

The PDB data screening and analysis was funded as part of the project POWR.03.02.00-00-I013/16 with the support from PLGrid Infrastructure resources. The paper 'Mining anion-aromatic interactions in the Protein Data Bank' was produced within the framework of the interdisciplinary PhD studies programme InterDokMed. It is available on the pubs.rsc.org website.