Supplementary data to "Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes"

Version 2.0
Pluhackova, Kristyna; Wilhelm, Florian; Muller, Daniel J, 2026, "Supplementary data to "Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes"", https://doi.org/10.18419/DARUS-5513, DaRUS, V2
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Description

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.

Source data for Main Figures, Extended Data and for Supplementary Information.

In detail Experimental_Raw_Data_Supplementary_Figures.tar.gz contains source files for Supplementary Figures 1, 4, 6-11, rmsd_data_4_plots.tar.gz contains source files for Supplementary Figures 13-18, 27-30, 41-44, pca_plots.tar.gz contains source files for Supplementary Figures 19-26, interactionenergy-arrestin-membrane_plots.tar.gz contains source files for Supplementary Figures 31-36, arrestin-Cedge-fingerloop-membranebindingprobabilities_plots.tar.gz contains source files for Supplementary Figures 37-40, TM3-TM6-distance-B2ARonly_plots.tar.gz contains source files for Supplementary Figures 45-48, B2AR_ICL3-membrane-binding-probabilities_plots.tar.gz contains source files for Supplementary Figures 49-56.

Subject Chemistry; Medicine, Health and Life Sciences
Keyword Molecular Dynamics Simulations, Molecular Dynamics, Protein Complex Oligomerization, Beta2-Adrenergic Receptor, Beta-Arrestin-2, Atomic Force Microscope
Related Publication Is Supplement To: Florian Wilhelm, Kristyna Pluhackova, John Janetzko, Matthieu Masureel, Erin Marsh, Jesse Hudspeth, Wenzel Gaßner, Gebhard F.X. Schertler, Brian K. Kobilka, Daniel J. Müller. Factors modulating the assembly of human β2-adrenergic receptor-β-arrestin complexes. Nature Structural & Molecular Biology (2026).doi: 10.1038/s41594-026-01842-3
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CC BY 4.0

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AFM_Analysis_Scripts.tar.gz
Gzip Archive - 16.3 MB
Published Jun 11, 2026
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MD5: eeb8c6f5494162f97c1d2c3540433433
Contains analysis scripts for height clamp and DFS data analysis. With README files describing the use of the code and example data sets.
B2AR-Barr2_corecomplex_noPIP.tar.gz
Gzip Archive - 30.5 GB
Published Feb 3, 2026
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MD5: 74c1b7a19a71cbfca0b705570dbe97dc
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B2AR-Barr2_corecomplex_PIP.tar.gz
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Published Feb 3, 2026
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MD5: f7e25649050ec6d6b23c50965f8f74bb
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B2AR-Barr2_coretailcomplex_noPIP.tar.gz
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Published Feb 3, 2026
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MD5: bd28816d2ce83b27e27620b2fa32d939
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B2AR-Barr2_coretailcomplex_PIP.tar.gz
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Published Feb 3, 2026
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MD5: 6999fe03a37fabf48a314a7da62add31
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B2AR-Barr2_tailcomplex_noPIP.tar.gz
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Published Feb 3, 2026
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MD5: b8ff1b836eafc84d52fead378f784f39
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B2AR-Barr2_tailcomplex_PIP.tar.gz
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Published Feb 3, 2026
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MD5: ea59ab5d8ddf20f4cb9009f7dc47432c
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B2ARonly_nonphosphorylated.tar.gz
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Published Feb 3, 2026
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MD5: 83dfc43cf434524bfbfe8a8e34d1aa0c
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B2ARonly_nonphosphorylated_PIP.tar.gz
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Published Feb 3, 2026
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B2ARonly_phosphorylated.tar.gz
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Published Feb 3, 2026
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MD5: ab78e48607eee5b2eff8399e14e53f6e
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Curation Status History
StatusDateAssigner
2026-08-04 06:16:14Florian Fritze
In Review by FoKUS2026-08-03 06:13:32Florian Fritze
2026-06-11 05:41:55Kristyna Pluhackova
In Review by FoKUS2026-06-10 08:39:10Dataverse Admin
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