Brand  (β version)

color scheme of protein:

hetatm:

x
information
centroid:
interaction residue:

chain:

Ligands
Code Name Link
0EN N-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
DMS Dimethyl sulfoxide
Code : 3V3M
Header : HYDROLASE/HYDROLASE INHIBITOR
Title : Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease in Complex with N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide inhibitor.
Release Data : 2013-01-16
Compound :
mol_id molecule chains
1 3C-like proteinase A
ec: 3.4.19.12, 3.4.22.69, 3.4.22.-
Source :
mol_id organism_scientific organism_common expression_system
1 SARS coronavirus  (taxid:227859) SARS-CoV Homo sapiens  (taxid:9606)
gene: 1a
expression_system_common: Human
Authors : Jacobs, J., Grum-Tokars, V., Zhou, Y., Turlington, M., Saldanha, S.A., Chase, P., Eggler, A., Dawson, E.S., Baez-Santos, Y.M., Tomar, S., Mielech, A.M., Baker, S.C., Lindsley, C.W., Hodder, P., Mesecar, A., Stauffer, S.R.
Keywords : Chymotrypsin like fold, viral polypeptide protease, HYDROLASE, HYDROLASE-HYDROLASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 1.96 Å )
Citation :

Discovery, Synthesis, And Structure-Based Optimization of a Series of N-(tert-Butyl)-2-(N-arylamido)-2-(pyridin-3-yl) Acetamides (ML188) as Potent Noncovalent Small Molecule Inhibitors of the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV) 3CL Protease.

Jacobs, J.,Grum-Tokars, V.,Zhou, Y.  et al.
(2013)  J.Med.Chem.  56 : 534 - 546

PubMed: 23231439
DOI: 10.1021/jm301580n

Chain : A
UniProt : P0C6U8 (R1A_CVHSA)
Reaction : Thiol-dependent hydrolysis of ester, thioester, amide, peptide and isopeptide bonds formed by the C- terminal Gly of ubiquitin (a 76-residue protein attached to proteins as an intracellular targeting signal).
TSAVLQ-|-SGFRK-NH(2) and SGVTFQ-|-GKFKK the two peptides corresponding to the two self-cleavage sites of the SARS 3C-like proteinase are the two most reactive peptide substrates. The enzyme exhibits a strong preference for substrates containing Gln at P1 position and Leu at P2 position.