7TDU

Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1

Summary for 7TDU

Entry DOI	10.2210/pdb7tdu/pdb
Related	7SI9
Descriptor	3C-like proteinase, (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide (3 entities in total)
Functional Keywords	sars-cov-2 main protease, homodimer, cysteine protease, covalent inhibitor, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34466.38
Authors	Kovalevsky, A.,Kneller, D.W.,Coates, L. (deposition date: 2022-01-03, release date: 2022-03-02, Last modification date: 2024-04-03)
Primary citation	Kneller, D.W.,Li, H.,Phillips, G.,Weiss, K.L.,Zhang, Q.,Arnould, M.A.,Jonsson, C.B.,Surendranathan, S.,Parvathareddy, J.,Blakeley, M.P.,Coates, L.,Louis, J.M.,Bonnesen, P.V.,Kovalevsky, A. Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13:2268-, 2022 Cited by PubMed: 35477935 DOI: 10.1038/s41467-022-29915-z PDB entries with the same primary citation
Experimental method	NEUTRON DIFFRACTION (2.2 Å) X-RAY DIFFRACTION (1.85 Å)

Structure validation