7LME

SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide

Summary for 7LME

• Entry DOI: 10.2210/pdb7lme/pdb
• Descriptor: 3C-like proteinase, ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide (3 entities in total)
• Functional Keywords: 3clpro, sars-cov-2 main protease, sars-cov-2 3clpro, inhibitor complex, protease, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2)
• Total number of polymer chains: 2
• Total formula weight: 68514.11

Authors

Goins, C.M.,Arya, T.,Macdonald, J.D.,Stauffer, S.R. (deposition date: 2021-02-05, release date: 2021-08-11, Last modification date: 2023-10-18)

• Primary citation: Han, S.H.,Goins, C.M.,Arya, T.,Shin, W.J.,Maw, J.,Hooper, A.,Sonawane, D.P.,Porter, M.R.,Bannister, B.E.,Crouch, R.D.,Lindsey, A.A.,Lakatos, G.,Martinez, S.R.,Alvarado, J.,Akers, W.S.,Wang, N.S.,Jung, J.U.,Macdonald, J.D.,Stauffer, S.R.; Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).; J.Med.Chem., 65:2880-2904, 2022; PubMed: 34347470; DOI: 10.1021/acs.jmedchem.1c00598

Experimental method

X-RAY DIFFRACTION (2.1 Å)