Hybrid QM/MM Simulations Confirm Zn(II) Coordination Sphere That Includes Four Cysteines from the P2 × 4R Head Domain

To ascertain the role of Zn(II) as an allosteric modulator on P2X4R, QM/MM molecular dynamic simulations were performed on the WT and two P2X4R mutants suggested by previous electrophysiological data to affect Zn(II) binding. The Gibbs free energy for the reduction of the putative P2X4R Zn(II) bindi...

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Detalles Bibliográficos
Autores principales: Peralta, Francisco Andrés, Huidobro-Toro, J. Pablo, Mera-Adasme, Raúl
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303255/
https://www.ncbi.nlm.nih.gov/pubmed/34298909
http://dx.doi.org/10.3390/ijms22147288

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8303255/
https://www.ncbi.nlm.nih.gov/pubmed/34298909
http://dx.doi.org/10.3390/ijms22147288

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