Interactions between aromatic rings in Protein-drug complexes: a database to survey

ESTEBAN LANZAROTTI; LUCAS DEFELIPE; LEANDRO RADUSKY; MARCELO MARTI; ADRIAN TURJANSKI

Bariloche

Congreso; 5º Congreso Argentino de Bioinformatica y Biologia Computacional; 2014

Asociacion Argentina de Bioinformatica y Biologia Computacional

<!-- @page { margin: 0.79in } P { margin-bottom: 0.08in } --> The aromatic interactions have been shown to be important in both biological processes and their chemical characteristics. Also, it has been shown that aromatic interactions form clusters grouping several aromatic rings with an additive energetic nature. Using a reliable dataset based on PDB, we have performed a statistical analysis of aromatic interactions in the context of protein-drug complexes using planar angle and distances between rings as interactions descriptors. We have found that aromatic interactions between aromatic rings in drugs and rings in proteins found in aromatic residues (PHE, TYR, TRP and HIS) are enriched in pi-stacking conformations compared to aromatic interactions between two rings in residues. Also, in previous work, we have defined an aromatic cluster as the transitive clousure applied over the underlying relation defined by aromatic interactions studying this groups in residue-residue interacitions. Now, we have extend this aromatic cluster definition over the entire PDB, building a web interface that enables the user to search for protein-ligand complexes provinding a way to rank this entries in terms of its aromatic clusters relevance.