Datasets and analyses of molecular dynamics simulations of covalent binary and ternary complexes of MHC class I-related molecule/T-cell receptor (MR1/TCR) agonists to understand complex formation and conditions of fluorescent labelling

Datasets and analyses of molecular dynamics simulations of covalent binary and ternary complexes of MHC class I-related molecule/T-cell receptor (MR1/TCR) agonists to understand complex formation and conditions of fluorescent labelling

Data of molecular dynamics (MD) simulations were obtained for mucosal-associated invariant T (MAIT) cell ligands complexed with MR1 or MR1/TCR. Ligands included in the simulations were natural ligands 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil (5-OE-RU), 5-(2-oxopropylideneamino)-6-(D-ribitylam...

Full description

Bibliographic Details
Main Authors: Anke Steinmetz, Thomas Yvorra, Pascal Retailleau, Olivier Lantz, Frédéric Schmidt
Format: Article
Language:English
Published: Elsevier 2021-02-01
Series:Data in Brief
Subjects:
Molecular dynamics of MAIT cell ligands
Ternary MR1/TCR ligand complexes
Ligand induced-fit
Photoinduced electron transfer (PET) of Alexa Fluor™ 488 fluorophore
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340920315833

Internet

http://www.sciencedirect.com/science/article/pii/S2352340920315833

Similar Items