Published October 26, 2023
| Version v2
Dataset
Open
Crystal Structures of SARS-CoV-2 main protease with screening fragments and COVID Moonshot compounds from the XChem facility at Diamond Light Source
Creators
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Fearon, D.1
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Aimon, A.
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Aschenbrenner, J.C.1
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Balcomb, B.H.2
- Barker, I.A.1
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Bertram, F.K.R.1
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Brandao-Neto, J.1
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Dias, A.1
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Douangamath, A.1
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Dunnett, L.1
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Godoy, A.S.
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Gorrie-Stone, T.J.
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Koekemoer, L.3
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Krojer, T.
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Lithgo, R.M.1
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Lukacik, P.
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Marples, P. G.1
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Mikolajek, H.1
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Nelson, E.1
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Nidamarthi, K.H.V1
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Owen, C. D.
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Powell, A.J.1
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Rangel, V. L.
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Skyner, R.
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Strain-Damerell, C.M.
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Thompson, W.1
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Tomlinson, C. W. E.1
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Wild, C.1
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Walsh, M.A.1
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von Delft, F.1
- 1. Diamond Light Source
- 2. Diamond light Source
- 3. Centre for Medicines Discovery, Oxford
Description
Bulk repositiory of structures of SARS-CoV-2 main protease in complex with fragment molecules from inital XChem screen and designed COVID Moonshot inhibtor compounds. Each structure has a PDB ID, coordinate file, structure factor file, ligand restraint (cif) and PANDDA event maps (as appropriate).
2023-10-26 - updated to include all initial fragment screening hits alongside follow up compounds
Files
Files
(1.6 GB)
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md5:ec09ffb1221c95f31c5112ea17e881f8
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1.6 GB | Download |