Integrative ensemble modeling of proteins and their complexes with distance distribution restraints.

Autor:	Jeschke G; ETH Zürich, Department of Chemistry and Applied Biosciences, Zürich, Switzerland. Electronic address: gunnar.jeschke@phys.chem.ethz.ch., Esteban-Hofer L; ETH Zürich, Department of Chemistry and Applied Biosciences, Zürich, Switzerland.
Jazyk:	angličtina
Zdroj:	Methods in enzymology [Methods Enzymol] 2022; Vol. 666, pp. 145-169. Date of Electronic Publication: 2022 Mar 25.
DOI:	10.1016/bs.mie.2022.02.010
Abstrakt:	Many proteins and protein complexes exhibit regions that are intrinsically disordered. Whereas an arsenal of techniques exists to characterize structured proteins or protein regions, characterization of the vast conformational space occupied by intrinsically disordered regions remains a challenging task due the ensemble-averaging nature of many techniques that provide mean value restraints. More representative information can be gained in the form of distribution restraints, such as EPR-derived distance distributions. Previously we developed the ensemble modeling tool MMM, where we partition the macromolecule into structured and unstructured domains and utilize an integrative structural approach with a focus on EPR-derived distance restraints. Here we present the successor program of MMM: MMMx. All the modeling functionality was ported to MMMx and is now accessed by a uniform script format, allowing to combine the different modules at will to modeling pipelines. During the conception of MMMx many of the tools were improved or updated. We discuss the general functionality of MMMx and its modules, and illustrate some of the modeling tools by application examples. (Copyright © 2022 Elsevier Inc. All rights reserved.)
Databáze:	MEDLINE
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