Towards a true protein movie: a perspective on the potential impact of the ensemble-based structure determination using exact NOEs

Abstract

Confined by the Boltzmann distribution of the energies of the states, a multitude of structural states are inherent to biomolecules. For a detailed understanding of a protein's function, its entire structural landscape at atomic resolution and insight into the interconversion between all the structural states (i.e. dynamics) are required. Whereas dedicated trickery with NMR relaxation provides aspects of local dynamics, and 3D structure determination by NMR is well established, only recently have several attempts been made to formulate a more comprehensive description of the dynamics and the structural landscape of a protein. Here, a perspective is given on the use of exact NOEs (eNOEs) for the elucidation of structural ensembles of a protein describing the covered conformational space.

Keywords: Biological macromolecules; Correlated dynamics; Dynamics; NMR; NOE; Nuclear Overhauser effect; Proteins; Structure calculation; Structure ensemble; eNOE.