8PH4

Co-Crystal structure of the SARS-CoV2 main protease Nsp5 with an Uracil-carrying X77-like inhibitor

Summary for 8PH4

• Entry DOI: 10.2210/pdb8ph4/pdb
• Descriptor: 3C-like proteinase nsp5, MALONATE ION, ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide, ... (6 entities in total)
• Functional Keywords: mpro, inhibitor, complex, protease, antiviral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 2
• Total formula weight: 69891.63

Authors

Barthel, T.,Altincekic, N.,Jores, N.,Wollenhaupt, J.,Weiss, M.S.,Schwalbe, H. (deposition date: 2023-06-18, release date: 2024-01-31, Last modification date: 2024-02-28)

• Primary citation: Altincekic, N.,Jores, N.,Lohr, F.,Richter, C.,Ehrhardt, C.,Blommers, M.J.J.,Berg, H.,Ozturk, S.,Gande, S.L.,Linhard, V.,Orts, J.,Abi Saad, M.J.,Butikofer, M.,Kaderli, J.,Karlsson, B.G.,Brath, U.,Hedenstrom, M.,Grobner, G.,Sauer, U.H.,Perrakis, A.,Langer, J.,Banci, L.,Cantini, F.,Fragai, M.,Grifagni, D.,Barthel, T.,Wollenhaupt, J.,Weiss, M.S.,Robertson, A.,Bax, A.,Sreeramulu, S.,Schwalbe, H.; Targeting the Main Protease (M pro , nsp5) by Growth of Fragment Scaffolds Exploiting Structure-Based Methodologies.; Acs Chem.Biol., 19:563-574, 2024; PubMed: 38232960; DOI: 10.1021/acschembio.3c00720

Experimental method

X-RAY DIFFRACTION (1.69 Å)