Computational Structural Biology of S -nitrosylation of Cancer Targets

Frontiers in Oncology
Emmanuelle BignonElena Papaleo

Abstract

Nitric oxide (NO) plays an essential role in redox signaling in normal and pathological cellular conditions. In particular, it is well known to react in vivo with cysteines by the so-called S-nitrosylation reaction. S-nitrosylation is a selective and reversible post-translational modification that exerts a myriad of different effects, such as the modulation of protein conformation, activity, stability, and biological interaction networks. We have appreciated, over the last years, the role of S-nitrosylation in normal and disease conditions. In this context, structural and computational studies can help to dissect the complex and multifaceted role of this redox post-translational modification. In this review article, we summarized the current state-of-the-art on the mechanism of S-nitrosylation, along with the structural and computational studies that have helped to unveil its effects and biological roles. We also discussed the need to move new steps forward especially in the direction of employing computational structural biology to address the molecular and atomistic details of S-nitrosylation. Indeed, this redox modification has been so far an underappreciated redox post-translational modification by the computational biochem...Continue Reading

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Aug 2, 2019·Antioxidants & Redox Signaling·Jason M Held
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Methods Mentioned

BETA
proteomics profiling
nuclear translocation
ubiquitination
feature extraction
X-ray
NMR

Software Mentioned

CysNO
Vienna
PseACC
- PTM
Automated Topology Builder ( ATB )
AAPair
AMBER
ANBPB
SNOSite
GROMOS

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