Rational design of allosteric modulators: Challenges and successes

A Chatzigoulas, Z Cournia - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
Recent advances in structural biology and computational techniques have revealed
allosteric mechanisms for an abundance of targets leading to the establishment of rational …

[HTML][HTML] Using residue interaction networks to understand protein function and evolution and to engineer new proteins

D Yehorova, B Di Geronimo, M Robinson… - Current opinion in …, 2024 - Elsevier
Highlights•Residue interaction networks provide a graph-based description of protein
structure.•RINs provide a computationally effective way to obtain important topological …

Mechanistic insights into the long-range allosteric regulation of KRAS via neurofibromatosis type 1 (NF1) scaffold upon SPRED1 loading

M Li, Y Wang, J Fan, H Zhuang, Y Liu, D Ji… - Journal of Molecular …, 2022 - Elsevier
Allosteric regulation is the most direct and efficient way of regulating protein function,
wherein proteins transmit the perturbations at one site to another distinct functional site …

Residue–residue contact changes during functional processes define allosteric communication pathways

XQ Yao, D Hamelberg - Journal of Chemical Theory and …, 2022 - ACS Publications
Allosteric regulation plays a central role in orchestrating diverse cellular processes. A
prerequisite for allostery is a flexible biomolecule within which two distal sites can …

Computational Exploration of Potential CFTR Binding Sites for Type I Corrector Drugs

A Lester, M Sandman, C Herring, C Girard, B Dixon… - Biochemistry, 2023 - ACS Publications
Cystic fibrosis (CF) is a recessive genetic disease that is caused by mutations in the cystic
fibrosis transmembrane conductance regulator (CFTR) protein. The recent development of a …

Dynamic conformational switching underlies TFIIH function in transcription and DNA repair and impacts genetic diseases

J Yu - Biophysical Journal, 2023 - cell.com
Transcription factor IIH (TFIIH) is a protein assembly essential for transcription initiation and
nucleotide excision repair (NER). Yet, understanding of the conformational switching …

[HTML][HTML] KIF—key interactions finder: a program to identify the key molecular interactions that regulate protein conformational changes

RM Crean, JSG Slusky, PM Kasson… - The Journal of Chemical …, 2023 - pubs.aip.org
Simulation datasets of proteins (eg, those generated by molecular dynamics simulations)
are filled with information about how a non-covalent interaction network within a protein …

[HTML][HTML] Protein conformational switch discerned via network centrality properties

D Foutch, B Pham, T Shen - Computational and Structural Biotechnology …, 2021 - Elsevier
Network analysis has emerged as a powerful tool for examining structural biology systems.
The spatial organization of the components of a biomolecular structure has been rendered …

Connected Component Analysis of Dynamical Perturbation Contact Networks

A Gheeraert, C Lesieur, VS Batista… - The Journal of …, 2023 - ACS Publications
Describing protein dynamical networks through amino acid contacts is a powerful way to
analyze complex biomolecular systems. However, due to the size of the systems, identifying …

Mechanism of Rad26-assisted rescue of stalled RNA polymerase II in transcription-coupled repair

C Yan, T Dodd, J Yu, B Leung, J Xu, J Oh… - Nature …, 2021 - nature.com
Transcription-coupled repair is essential for the removal of DNA lesions from the transcribed
genome. The pathway is initiated by CSB protein binding to stalled RNA polymerase II …