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TitleDiscovery of Novel Nonpeptidic and Noncovalent Small Molecule 3CL pro Inhibitors as anti-SARS-CoV-2 Drug Candidate.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 12760-12783, Year 2024
Publish dateSep 8, 2022 (structure data deposition date)
AuthorsJiang, Z. / Feng, B. / Chen, L. / Nie, T. / Chen, S. / Wang, L. / Liu, H. / Yu, T. / Zhang, Y. / Zheng, M. ...Jiang, Z. / Feng, B. / Chen, L. / Nie, T. / Chen, S. / Wang, L. / Liu, H. / Yu, T. / Zhang, Y. / Zheng, M. / Xu, Y. / Zang, Y. / Su, H. / Zhang, L. / Li, J. / Zhou, Y.
External linksJ. Med. Chem. / PubMed:39072488
MethodsX-ray diffraction
Resolution1.8 - 2.35 Å
Structure data

PDB-8gtv:
SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-07
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8gtw:
SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-8y42:
Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 51
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-8y44:
Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 44
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-KAE:
4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one

ChemComp-HOH:
WATER

ChemComp-K9U:
(2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide

PDB-1d51:
Unknown entry

PDB-1d50:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / Mpro / VIRAL PROTEIN-INHIBITOR COMPLEX / VIRAL PROTEIN/INHIBITOR

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