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Literature summary for 3.4.22.69 extracted from

  • Zhang, L.; Lin, D.; Sun, X.; Curth, U.; Drosten, C.; Sauerhering, L.; Becker, S.; Rox, K.; Hilgenfeld, R.
    Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors (2020), Science, 368, 409-412.
    View publication on PubMedView publication on EuropePMC
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Crystallization (Commentary)

Crystallization (Comment) Organism
X-ray structures of the unliganded enzyme (SARS-CoV-2 Mpro) and its complex with an alpha-ketoamide inhibitor is determined at 1.75 A resolution. The three-dimensional structure is highly similar to that of the SARS-CoV Mpro, as expected from the 96% sequence identity and provides a basis for design of improved alpha-ketoamide inhibitors Severe acute respiratory syndrome coronavirus 2

Inhibitors

Inhibitors Comment Organism Structure
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
-
 Severe acute respiratory syndrome coronavirus 2
tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
-
 Severe acute respiratory syndrome-related coronavirus

Organism

Organism UniProt Comment Textmining
Severe acute respiratory syndrome coronavirus 2 MN908947 i.e. SARS-CoV-2
-
Severe acute respiratory syndrome-related coronavirus P0C6U8 human, i.e. SARS-CoV
-

Synonyms

Synonyms Comment Organism
3cLpro
-
 Severe acute respiratory syndrome-related coronavirus
3cLpro
-
 Severe acute respiratory syndrome coronavirus 2
Mpro
-
 Severe acute respiratory syndrome-related coronavirus
Mpro
-
 Severe acute respiratory syndrome coronavirus 2

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0009
-
 pH and temperature not specified in the publication Severe acute respiratory syndrome-related coronavirus tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate
0.0067
-
 pH and temperature not specified in the publication Severe acute respiratory syndrome coronavirus 2 tert-butyl [1-[(2S)-1-([(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino)-3-cyclopropyl-1-oxopropan-2-yl]-2-oxo-1,2-dihydropyridin-3-yl]carbamate

General Information

General Information Comment Organism
drug target due to its essential role in processing the polyproteins that are translated from the viral RNA, the enzyme is an attractive drug target among coronaviruses Severe acute respiratory syndrome-related coronavirus
drug target due to its essential role in processing the polyproteins that are translated from the viral RNA, the enzyme is an attractive drug target among coronaviruses. The pharmacokinetic characterization of the optimized inhibitor reveals a pronounced lung tropism and suitability for administration by the inhalative route Severe acute respiratory syndrome coronavirus 2
physiological function the enzyme shows an essential role in processing the polyproteins that are translated from the viral RNA Severe acute respiratory syndrome-related coronavirus
physiological function the enzyme shows an essential role in processing the polyproteins that are translated from the viral RNA Severe acute respiratory syndrome coronavirus 2