info:eu-repo/semantics/article
Aromatic clusters in protein-protein and protein-drug complexes
Fecha
2020-05Registro en:
Lanzarotti, Esteban Omar; Defelipe, Lucas Alfredo; Marti, Marcelo Adrian; Turjanski, Adrian; Aromatic clusters in protein-protein and protein-drug complexes; BioMed Central; Journal of Cheminformatics; 12; 1; 5-2020; 1-9
1758-2946
CONICET Digital
CONICET
Autor
Lanzarotti, Esteban Omar
Defelipe, Lucas Alfredo
Marti, Marcelo Adrian
Turjanski, Adrian
Resumen
Aromatic rings are important residues for biological interactions and appear to a large extent as part of protein-drug and protein-protein interactions. They are relevant for both protein stability and molecular recognition processes due to their natural occurrence in aromatic aminoacids (Trp, Phe, Tyr and His) as well as in designed drugs since they are believed to contribute to optimizing both affinity and specificity of drug-like molecules. Despite the mentioned relevance, the impact of aromatic clusters on protein-protein and protein-drug complexes is still poorly characterized, especially in those that go beyond a dimer. In this work, we studied protein-drug and protein-protein complexes and systematically analyzed the presence and structure of their aromatic clusters. Our results show that aromatic clusters are highly prevalent in both protein-protein and protein-drug complexes, and suggest that protein-protein aromatic clusters have idealized interactions, probably because they were optimized by evolution, as compared to protein-drug clusters that were manually designed. Interestingly, the configuration, solvent accessibility and secondary structure of aromatic residues in protein-drug complexes shed light on the relation between these properties and compound affinity, allowing researchers to better design new molecules.
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Efeito do consumo das proteínas, peptídeos e aminoácidos do soro do leite nas heat shock proteins (HSPs) e parâmetros relacionados em ratos = Effect of the intake of whey proteins, their peptides and amino acids on the heat shock proteins (HSPs) and health related parameters in rats
Moura, Carolina Soares de, 1988- -
ProNA2020 predicts protein-DNA, protein-RNA, and protein-protein binding proteins and residues from sequence
Qiu, J.; Bernhofer, M.; Heinzinger, M.; Kemper, S.; Norambuena Arenas, Tomás; Melo Ledermann, Francisco Javier; Rost, B. (2020)