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Literature summary for 3.4.22.69 extracted from

  • Bahun, M.; Jukic, M.; Oblak, D.; Kranjc, L.; Bajc, G.; Butala, M.; Bozovicar, K.; Bratkovic, T.; Podlipnik, C.; Poklar Ulrih, N.
    Inhibition of the SARS-CoV-2 3CLpro main protease by plant polyphenols (2022), Food Chem., 373, 131594 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 3.4.22.69

Cloned(Commentary)

Cloned (Comment) Organism
expression in Escherichia coli Severe acute respiratory syndrome coronavirus 2

Inhibitors

Inhibitors Comment Organism Structure
curcumin forms hydrogen bonds with 3CLpro residues Gln192 and Arg188 Severe acute respiratory syndrome coronavirus 2
ellagic acid occupies a binding mode at the active site of 3CLpro, with hydrogen bonds with residues Cys44, Asn142, His164 and Gln189, and it forms hydrophobic interactions with residues Asn142, Cys145, Met165 and Met166, and pi-pi stacking with His41 Severe acute respiratory syndrome coronavirus 2
epigallocatechin gallate displays hydrophobic interactions with 3CLpro residues Met49, Met165 and Gln189, and hydrogen bonds with residues Asp187 and Glu166 Severe acute respiratory syndrome coronavirus 2
quercetin
-
 Severe acute respiratory syndrome coronavirus 2
resveratrol shows labile interactions Severe acute respiratory syndrome coronavirus 2

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 P0DTD1 replicase polyprotein 1ab
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 + H2O FRET peptide substrate Severe acute respiratory syndrome coronavirus 2 ?
-
 ?

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0118
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 ellagic acid
0.0119
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 curcumin
0.0139
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 epigallocatechin gallate
0.0169
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 resveratrol
0.0234
-
 pH 7.3, 25°C Severe acute respiratory syndrome coronavirus 2 quercetin