7E18

Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53

Summary for 7E18

Entry DOI	10.2210/pdb7e18/pdb
Descriptor	Replicase polyprotein 1ab, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, 1,2-ETHANEDIOL, ... (4 entities in total)
Functional Keywords	sars-cov-2 3cl protease, hydrolase
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
Total number of polymer chains	1
Total formula weight	34835.70
Authors	Senda, M.,Konno, S.,Hayashi, Y.,Senda, T. (deposition date: 2021-02-01, release date: 2021-06-23, Last modification date: 2023-11-29)
Primary citation	Konno, S.,Kobayashi, K.,Senda, M.,Funai, Y.,Seki, Y.,Tamai, I.,Schakel, L.,Sakata, K.,Pillaiyar, T.,Taguchi, A.,Taniguchi, A.,Gutschow, M.,Muller, C.E.,Takeuchi, K.,Hirohama, M.,Kawaguchi, A.,Kojima, M.,Senda, T.,Shirasaka, Y.,Kamitani, W.,Hayashi, Y. 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65:2926-2939, 2022 Cited by PubMed: 34313428 DOI: 10.1021/acs.jmedchem.1c00665 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.65 Å)

Structure validation