7LMD

SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide

Summary for 7LMD

Entry DOI	10.2210/pdb7lmd/pdb
Descriptor	3C-like proteinase, 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide (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	1
Total formula weight	34240.03
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 Cited by PubMed: 34347470 DOI: 10.1021/acs.jmedchem.1c00598 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.96 Å)

Structure validation