7AEH

SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1

Summary for 7AEH

• Entry DOI: 10.2210/pdb7aeh/pdb
• Descriptor: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, ... (4 entities in total)
• Functional Keywords: covid-19, inhibitor, protease, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 34496.51

Authors

Owen, C.D.,Redhead, M.A.,Lukacik, P.,Strain-Damerell, C.,Fearon, D.,Brewitz, L.,Collette, A.,Robinson, C.,Collins, P.,Radoux, C.,Navratilova, I.,Douangamath, A.,von Delft, F.,Malla, T.R.,Nugen, T.,Hull, H.,Tumber, A.,Schofield, C.J.,Hallet, D.,Stuart, D.I.,Hopkins, A.L.,Walsh, M.A. (deposition date: 2020-09-17, release date: 2021-07-07, Last modification date: 2024-01-31)

• Primary citation: Redhead, M.A.,Owen, C.D.,Brewitz, L.,Collette, A.H.,Lukacik, P.,Strain-Damerell, C.,Robinson, S.W.,Collins, P.M.,Schafer, P.,Swindells, M.,Radoux, C.J.,Hopkins, I.N.,Fearon, D.,Douangamath, A.,von Delft, F.,Malla, T.R.,Vangeel, L.,Vercruysse, T.,Thibaut, J.,Leyssen, P.,Nguyen, T.T.,Hull, M.,Tumber, A.,Hallett, D.J.,Schofield, C.J.,Stuart, D.I.,Hopkins, A.L.,Walsh, M.A.; Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.; Sci Rep, 11:13208-13208, 2021; PubMed: 34168183; DOI: 10.1038/s41598-021-92416-4

Experimental method

X-RAY DIFFRACTION (1.3 Å)