7H1A

Crystal structure of SARS-CoV-2 NSP3 Macrodomain in complex with ASAP-0013833-001

This is a non-PDB format compatible entry.

Summary for 7H1A

• Entry DOI: 10.2210/pdb7h1a/pdb
• Group deposition: Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre (G_1002283)
• Descriptor: Papain-like protease nsp3, 2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide (3 entities in total)
• Functional Keywords: asap, avidd, diamond i04-1, crystallographic fragment screening, pandda, xchemexplorer, sars-cov-2, viral protein, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 37502.63

Authors

Aschenbrenner, J.C.,Fearon, D.,Tomlinson, C.W.E.,Marples, P.G.,Fairhead, M.,Balcomb, B.H.,Chandran, A.V.,Godoy, A.S.,Koekemoer, L.,Lithgo, R.M.,Ni, X.,Thompson, W.,Wang, S.,Wild, C.,Williams, E.P.,Winokan, M.,Walsh, M.A.,von Delft, F. (deposition date: 2024-01-23, release date: 2024-05-15)

• Primary citation: Aschenbrenner, J.C.,Fearon, D.,Tomlinson, C.W.E.,Marples, P.G.,Fairhead, M.,Balcomb, B.H.,Chandran, A.V.,Godoy, A.S.,Koekemoer, L.,Lithgo, R.M.,Ni, X.,Thompson, W.,Wang, S.,Wild, C.,Williams, E.P.,Winokan, M.,Walsh, M.A.,von Delft, F.; Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.15 Å)