HADDOCK refined models of ACE2 with the bound RBD of SARS-CoV-2 Spike glycoprotein

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Data DOI: 10.15785/SBGRID/791 | ID: 791

Publication DOI: 10.1038/s41597-020-00652-6

Kastritis Laboratory, Martin Luther University Halle-Wittenberg

Release Date: Aug. 21, 2020

Data Access Instructions

1. If this dataset is locally available, it should be accessable at /programs/datagrid/791

2. To download this dataset, please run the following command from your Terminal on a Linux or OS X workstation:

'rsync -av rsync://data.sbgrid.org/10.15785/SBGRID/791 .' (Harvard Medical School, USA)

Depending on your location, faster access may be available from a Tier 1 site closer to your location

'rsync -av rsync://sbgrid.icm.uu.se/10.15785/SBGRID/791 .' (Uppsala University, Sweden)

'rsync -av rsync://sbgrid.pasteur.edu.uy/10.15785/SBGRID/791 .' (Institut Pasteur de Montevideo, Uruguay)

'rsync -av rsync://sbgrid.ncpss.org/10.15785/SBGRID/791 .' (Shanghai Institutes for Biological Sciences, China)

3. After the transfer is completed, please issue the following command to verify data integrity:

'cd 791 ; shasum -c files.sha'

Storage requirements: 1.7G

Biological Sample:

HADDOCK refined models of ACE2 with the bound RBD of SARS-CoV-2 Spike glycoprotein

Dataset Type:

Structural Model

Subject Composition:


Collection Facility:


Data Creation Date:

April 23, 2020

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Cite this Dataset

Sorokina, M; Kastritis, PL.; Kastritis, P. 2020. "HADDOCK refined models of ACE2 with the bound RBD of SARS-CoV-2 Spike glycoprotein.", SBGrid Data Bank, V1, https://doi.org/10.15785/SBGRID/791.

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Dataset Description

242 structural models of human ACE2 variants with the bound RBD of SARS-CoV-2 Spike glycoprotein refined with HADDOCK2.2 (initial PDB: 6M17, 6M0J). The structural models include in human population naturally occurring variants of ACE2 (140), models of the mutants with reported effects on the recognition of RBD (39), and computational alanine scanning mutagenesis of ACE2-RBD interface (63). Moreover, all aforementioned ACE2 variants can be found as a structural models of ACE2-B(0)AT1 complex with the bound RBD, including all ions and structurally-important glycan molecules (initial PDB: 6M17).

Project Members

Name Additional Roles Affiliation While Working on the Project
Marija SorokinaData Collector, DepositorMartin Luther University Halle-Wittenberg
Panagiotis L. KastritisData CollectorMartin Luther University Halle-Wittenberg
Panagiotis L. KastritisPIMartin Luther University Halle-Wittenberg

Reprocessing Instructions


License and Terms of use

License: CC0

Terms: Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation, as generated by the SBGrid Data Bank.