7N8C

Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040

Summary for 7N8C

• Entry DOI: 10.2210/pdb7n8c/pdb
• Descriptor: 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione (3 entities in total)
• Functional Keywords: cysteine protease, inhibitor complex, protonation states, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34194.75

Authors

Kovalevsky, A.,Kneller, D.W.,Coates, L. (deposition date: 2021-06-14, release date: 2021-06-23, Last modification date: 2023-10-25)

• Primary citation: Kneller, D.W.,Li, H.,Galanie, S.,Phillips, G.,Labbe, A.,Weiss, K.L.,Zhang, Q.,Arnould, M.A.,Clyde, A.,Ma, H.,Ramanathan, A.,Jonsson, C.B.,Head, M.S.,Coates, L.,Louis, J.M.,Bonnesen, P.V.,Kovalevsky, A.; Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.; J.Med.Chem., 64:17366-17383, 2021; PubMed: 34705466; DOI: 10.1021/acs.jmedchem.1c01475

Experimental method

NEUTRON DIFFRACTION (2.5 Å)
X-RAY DIFFRACTION (2.2 Å)