Unraveling the cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations-Reference-Cited by-同舟云学术

Unraveling the cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations

Published:2021 Issue:15 Volume:23 Page:9524-9531
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Soler Jordi¹²³⁴^ORCID,Paiva Pedro⁵⁶⁷⁸⁹^ORCID,Ramos Maria J.⁵⁶⁷⁸⁹^ORCID,Fernandes Pedro A.⁵⁶⁷⁸⁹^ORCID,Brut Marie¹⁰¹¹¹²¹³¹⁴^ORCID

Affiliation:

1. Institute of Computational Chemistry and Catalysis, and Department of Chemistry

2. University of Girona

3. Girona

4. Spain

5. LAQV@REQUIMTE

6. Departamento de Química e Bioquímica

7. Faculdade de Ciências

8. Universidade do Porto

9. Porto

10. LAAS-CNRS

11. Université de Toulouse

12. CNRS

13. UPS

14. Toulouse

Abstract

MD simulations are used to provide insights into cGAS activation upon DNA binding and to explore its role in the catalysis of cGAMP production. Two catalytic routes are proposed, suggesting that the ATP–GTP mechanism is favored over the GTP-ATP one.

Funder

Fundação para a Ciência e a Tecnologia

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00378J

Reference28 articles.

1. Cyclic GMP-AMP Synthase Is a Cytosolic DNA Sensor That Activates the Type I Interferon Pathway

2. Regulation and function of the cGAS–STING pathway of cytosolic DNA sensing

3. Old dogs, new trick: classic cancer therapies activate cGAS

4. The Cytosolic DNA-Sensing cGAS–STING Pathway in Cancer

5. Cyclic [G(2′,5′)pA(3′,5′)p] Is the Metazoan Second Messenger Produced by DNA-Activated Cyclic GMP-AMP Synthase

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