NMR-Chemical-Shift-Driven Protocol Reveals the Cofactor-Bound, Complete Structure of Dynamic Intermediates of the Catalytic Cycle of Oncogenic KRAS G12C Protein and the Significance of the Mg<sup>2+</sup> Ion

NMR-Chemical-Shift-Driven Protocol Reveals the Cofactor-Bound, Complete Structure of Dynamic Intermediates of the Catalytic Cycle of Oncogenic KRAS G12C Protein and the Significance of the Mg<sup>2+</sup> Ion

In this work, catalytically significant states of the oncogenic G12C variant of KRAS, those of Mg<sup>2+</sup>-free and Mg<sup>2+</sup>-bound GDP-loaded forms, have been determined using CS-Rosetta software and NMR-data-driven molecular dynamics simulations. There are several...

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Bibliographic Details
Main Authors: Márton Gadanecz, Zsolt Fazekas, Gyula Pálfy, Dóra Karancsiné Menyhárd, András Perczel
Format: Article
Language:English
Published: MDPI AG 2023-07-01
Series:International Journal of Molecular Sciences
Subjects:
protein structure determination
protein dynamics
NMR spectroscopy
molecular dynamics simulation
KRAS
ligand binding
Online Access:https://www.mdpi.com/1422-0067/24/15/12101

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