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Title3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 2926-2939, Year 2022
Publish dateFeb 1, 2021 (structure data deposition date)
AuthorsKonno, S. / Kobayashi, K. / Senda, M. / Funai, Y. / Seki, Y. / Tamai, I. / Schakel, L. / Sakata, K. / Pillaiyar, T. / Taguchi, A. ...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.
External linksJ. Med. Chem. / PubMed:34313428
MethodsX-ray diffraction
Resolution1.65 - 2.15 Å
Structure data

PDB-7e18:
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7e19:
Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-HUR:
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

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-HUO:
(phenylmethyl) N-[(2S)-1-[[(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]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / SARS-CoV-2 3CL protease

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