7LB7

Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir

Summary for 7LB7

Entry DOI	10.2210/pdb7lb7/pdb
Descriptor	3C-like proteinase, (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 (3 entities in total)
Functional Keywords	cysteine protease, dimer, hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34507.41
Authors	Kovalevsky, A.Y.,Kneller, D.W.,Coates, L. (deposition date: 2021-01-07, release date: 2021-01-20, Last modification date: 2024-04-03)
Primary citation	Kneller, D.W.,Phillips, G.,Weiss, K.L.,Zhang, Q.,Coates, L.,Kovalevsky, A. Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64:4991-5000, 2021 Cited by PubMed: 33755450 DOI: 10.1021/acs.jmedchem.1c00058 PDB entries with the same primary citation
Experimental method	NEUTRON DIFFRACTION (2.4 Å) X-RAY DIFFRACTION (2 Å)

Structure validation