Exploring an Intracellular Allosteric Site of CC-Chemokine Receptor 4 from 3D Models, Probe Simulations, and Mutagenesis.
Journal
ACS pharmacology & translational science
ISSN: 2575-9108
Titre abrégé: ACS Pharmacol Transl Sci
Pays: United States
ID NLM: 101721411
Informations de publication
Date de publication:
09 Aug 2024
09 Aug 2024
Historique:
received:
01
06
2024
revised:
04
07
2024
accepted:
08
07
2024
pmc-release:
16
07
2025
medline:
15
8
2024
pubmed:
15
8
2024
entrez:
15
8
2024
Statut:
epublish
Résumé
We applied our previously developed probe confined dynamic mapping protocol, which combines enhanced sampling molecular dynamics (MD) simulations and fragment-based approaches, to identify the binding site of GSK2239633A (
Identifiants
pubmed: 39144548
doi: 10.1021/acsptsci.4c00330
pmc: PMC11320731
doi:
Types de publication
Journal Article
Langues
eng
Pagination
2516-2526Informations de copyright
© 2024 The Authors. Published by American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.