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TitleDirect Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 4991-5000, Year 2021
Publish dateJan 7, 2021 (structure data deposition date)
AuthorsKneller, D.W. / Phillips, G. / Weiss, K.L. / Zhang, Q. / Coates, L. / Kovalevsky, A.
External linksJ. Med. Chem. / PubMed:33755450
MethodsX-ray diffraction / neutron diffraction
Resolution2 Å
Structure data

PDB-7lb7:
Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-SV6:
(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide

ChemComp-DOD:
DEUTERATED WATER

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE inhibitor / cysteine protease / dimer / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex

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