Structure-Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2016-09

AUTHORS

Grégory Menchon, Oriane Bombarde, Mansi Trivedi, Aurélie Négrel, Cyril Inard, Brigitte Giudetti, Michel Baltas, Alain Milon, Mauro Modesti, Georges Czaplicki, Patrick Calsou

ABSTRACT

The association of DNA Ligase IV (Lig4) with XRCC4 is essential for repair of DNA double-strand breaks (DSBs) by Non-homologous end-joining (NHEJ) in humans. DSBs cytotoxicity is largely exploited in anticancer therapy. Thus, NHEJ is an attractive target for strategies aimed at increasing the sensitivity of tumors to clastogenic anticancer treatments. However the high affinity of the XRCC4/Lig4 interaction and the extended protein-protein interface make drug screening on this target particularly challenging. Here, we conducted a pioneering study aimed at interfering with XRCC4/Lig4 assembly. By Molecular Dynamics simulation using the crystal structure of the complex, we first delineated the Lig4 clamp domain as a limited suitable target. Then, we performed in silico screening of ~95,000 filtered molecules on this Lig4 subdomain. Hits were evaluated by Differential Scanning Fluorimetry, Saturation Transfer Difference-NMR spectroscopy and interaction assays with purified recombinant proteins. In this way we identified the first molecule able to prevent Lig4 binding to XRCC4 in vitro. This compound has a unique tripartite interaction with the Lig4 clamp domain that suggests a starting chemotype for rational design of analogous molecules with improved affinity. More... »

PAGES

22878

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/srep22878

DOI

http://dx.doi.org/10.1038/srep22878

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1005102167

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/26964677


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