Clustering molecular dynamics conformations of the CC'-loop of the PD-1 immuno-checkpoint receptor.
Checkpoint receptor
Cluster analysis
Drug design
Immune therapy
Molecular dynamics
Oncology
Journal
Computational and structural biotechnology journal
ISSN: 2001-0370
Titre abrégé: Comput Struct Biotechnol J
Pays: Netherlands
ID NLM: 101585369
Informations de publication
Date de publication:
2023
2023
Historique:
received:
30
03
2023
revised:
16
06
2023
accepted:
03
07
2023
medline:
21
8
2023
pubmed:
21
8
2023
entrez:
21
8
2023
Statut:
epublish
Résumé
Molecular mechanisms within the checkpoint receptor PD-1 are essential for its activation by PD-L1 as well as for blocking such an activation via checkpoint inhibitors. We use molecular dynamics to scrutinize patterns of atomic motion in PD-1 without a ligand. Molecular dynamics is performed for the whole extracellular domain of PD-1, and the analysis focuses on its CC'-loop and some adjacent C
Identifiants
pubmed: 37602229
doi: 10.1016/j.csbj.2023.07.004
pii: S2001-0370(23)00238-6
pmc: PMC10432919
doi:
Types de publication
Journal Article
Langues
eng
Pagination
3920-3932Informations de copyright
© 2023 The Authors.
Déclaration de conflit d'intérêts
The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.
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