8A4Q
crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.
Summary for 8A4Q
Entry DOI | 10.2210/pdb8a4q/pdb |
Descriptor | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate, DIMETHYL SULFOXIDE, ... (5 entities in total) |
Functional Keywords | sarscov2, covid19, mpro, 3clpro, inhibitor, antiviral protein |
Biological source | Severe acute respiratory syndrome coronavirus 2 |
Total number of polymer chains | 1 |
Total formula weight | 34612.95 |
Authors | Ibrahim, M.,Hilgenfeld, R.,Zhang, L. (deposition date: 2022-06-13, release date: 2022-10-12, Last modification date: 2024-02-07) |
Primary citation | Cooper, M.S.,Zhang, L.,Ibrahim, M.,Zhang, K.,Sun, X.,Roske, J.,Gohl, M.,Bronstrup, M.,Cowell, J.K.,Sauerhering, L.,Becker, S.,Vangeel, L.,Jochmans, D.,Neyts, J.,Rox, K.,Marsh, G.P.,Maple, H.J.,Hilgenfeld, R. Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65:13328-13342, 2022 Cited by PubMed: 36179320DOI: 10.1021/acs.jmedchem.2c01131 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.75 Å) |
Structure validation
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