Supplementary data to "Roles of ligand, phosphorylation, and membrane in assembling human β2-adrenergic receptor-β-arrestin complexes"

DOI

GROMACS simulation files, initial and final snapshots (all atoms) as well as simulation trajectories (proteins, ligands, membrane) of (i) beta-arrestin 2 (barr2) in inactive and active form interacting with a membrane with or without PIP2 lipids, (ii) beta2-adrenergic receptor activated by adrenaline and either phosphorylated on S355 and S356 or not, each embedded in a membrane with or without PIP2, (iii) tail complex type of beta2-adrenergic receptor inactivated by ICI, phosphorylated on S355 and S356 in complex with active beta-arrestin2 in membranes with or without PIP2 (iv) core complex type of beta2-adrenergic receptor activated by adrenaline (ADR) with active beta-arrestin2 inserted by its fingerloop in the receptor core, in membrane with or without PIP2 (vi) tail-core complex of beta2-adrenergic receptor activated by adrenaline (ADR) and phosphorylated on S355 and S356 with beta-arrestin2 bound to both, the receptor core and the phosphorylated C-tail, in membrane with or without PIP2.

Identifier
DOI https://doi.org/10.18419/DARUS-5513
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5513
Provenance
Creator Pluhackova, Kristyna ORCID logo
Publisher DaRUS
Contributor Pluhackova, Kristyna
Publication Year 2026
Funding Reference DFG ; DFG EXC 2075 - 390740016 ; Stuttgart Center for Simulation Science (SC SimTech) ; Gauss Centre for Supercomputing e.V., Leibniz Supercomputing Centre pr27wi ; Erlangen National High Performance Computing Center (NHR@FAU) of the Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Pluhackova, Kristyna (University of Stuttgart)
Representation
Resource Type pdb, xtc; Dataset
Format application/gzip
Size 32707001923; 24756087858; 33272725325; 26575804034; 25249778744; 24879743007; 53462996621; 50368966406; 51887756449; 50371835999; 27709476428; 25056193478; 10457808806; 5083661752; 23200740601; 24307883322
Version 1.0
Discipline Chemistry; Life Sciences; Medicine; Natural Sciences