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; PubMed: 36179320; DOI: 10.1021/acs.jmedchem.2c01131

Experimental method

X-RAY DIFFRACTION (1.75 Å)