Torsion angles to map and visualize the conformational space of a protein

Abstract

Present understanding of protein structure dynamics trails behind that of static structures. A torsionangle based approach, called representation of protein entities (RoPE), derives an interpretable conformational space which correlates with data collection temperature, resolution and reaction coordinate. For more complex systems, atomic coordinates fail to separate functional conformational states, which are still preserved by torsion angle-derived space. This indicates that torsion angles are often a more sensitive and biologically relevant descriptor for protein conformational dynamics than atomic coordinates.