AlloViz: A tool for the calculation and visualisation of protein allosteric communication networks.

ABSTRACT

Allostery, the presence of functional interactions between distant parts of proteins, is a critical concept in the field of biochemistry and molecular biology, particularly in the context of protein function and regulation. Understanding the principles of allosteric regulation is essential for advancing our knowledge of biology and developing new therapeutic strategies. This paper presents AlloViz, an open-source Python package designed to quantitatively determine, analyse, and visually represent allosteric communication networks on the basis of molecular dynamics (MD) simulation data. The software integrates well-known techniques for understanding allosteric properties simplifying the process of accessing, rationalising, and representing protein allostery and communication routes. It overcomes the inefficiency of having multiple methods with heterogeneous implementations and showcases the advantages of using MD simulations and multiple replicas to obtain statistically sound information on protein dynamics; it also enables the calculation of "consensus-like" scores aggregating methods that consider multiple structural aspects of allosteric networks. We demonstrate the features of AlloViz on two proteins ß-arrestin 1, a key player for regulating G protein-coupled receptor (GPCR) signalling, and the protein tyrosine phosphatase 1B, an important pharmaceutical target for allosteric inhibitors. The software includes comprehensive documentation and examples, tutorials, and a user-friendly graphical interface.