NDLI: High-resolution structural characterization of Noxa, an intrinsically disordered protein, by microsecond molecular dynamics simulations.

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High-resolution structural characterization of Noxa, an intrinsically disordered protein, by microsecond molecular dynamics simulations.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Espinoza-Fonseca, L. Michel Kelekar, Ameeta
Description	Country affiliation: United States Author Affiliation: Espinoza-Fonseca LM ( Department of Biochemistry, Molecular Biology and Biophysics University of Minnesota, Minneapolis, MN 55455, USA. espin049@umn.edu.)
Abstract	High-resolution characterization of the structure and dynamics of intrinsically disordered proteins (IDPs) remains a challenging task. Consequently, a detailed understanding of the structural and functional features of IDPs remains limited, as very few full-length disordered proteins have been structurally characterized. We have performed microsecond-long molecular dynamics (MD) simulations of Noxa, the smallest member of the large Bcl-2 family of apoptosis regulating proteins, to characterize in atomic-level detail the structural features of a disordered protein. A 2.5 µs MD simulation starting from an unfolded state of the protein revealed the formation of a central antiparallel ß-sheet structure flanked by two disordered segments at the N- and C-terminal ends. This topology is in reasonable agreement with protein disorder predictions and available experimental data. We show that this fold plays an essential role in the intracellular function and regulation of Noxa. We demonstrate that unbiased MD simulations in combination with a modern force field reveal structural and functional features of disordered proteins at atomic-level resolution.
File Format	HTM / HTML
ISSN	1742206X
e-ISSN	17422051
DOI	10.1039/c5mb00170f
Journal	Molecular BioSystems
Issue Number	7
Volume Number	11
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-07-01
Publisher Place	Great Britain (UK)
Access Restriction	Open
Subject Keyword	Discipline Molecular Biology Discipline Biochemistry Molecular Dynamics Simulation Proto-oncogene Proteins C-bcl-2 Chemistry Hydrogen Bonding Intrinsically Disordered Proteins Protein Structure, Secondary Protein Structure, Tertiary Thermodynamics Research Support, N.i.h., Extramural
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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