Crystallization (Comment) | Organism |
---|---|
crystals of the enzyme in a complex with the inhibitor (S)-2-(([(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl)amino)-3-(1H-imidazol-4-yl)-propanal are obtained by co-crystallization using sitting-drop vapor diffusion at 4°C and mixing an equal volume of protein-inhibitor complex | Severe acute respiratory syndrome-related coronavirus |
in complex with inhibitors (2S)-2-([[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal, (2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | Severe acute respiratory syndrome-related coronavirus |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(2S)-2-([[(3R,4aS,8aR)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3R,4aS,8aR)-2-(4-fluorophenyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3R,4aS,8aR)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-(4-fluorobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-2-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-3-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
(2S)-2-([[(3S,4aR,8aS)-2-benzoyldecahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | - |
Severe acute respiratory syndrome-related coronavirus | |
additional information | the fused ring structure of the decahydroisoquinolin functions as a scaffold for SARS 3CLpro inhibitors. Interactions take place at the S1 and S2 sites, as well as additional interactions at the N-substituent of the inhibitors | Severe acute respiratory syndrome-related coronavirus |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Severe acute respiratory syndrome-related coronavirus | P0C6X7 | human, i.e. SARS-CoV | - |
Severe acute respiratory syndrome-related coronavirus | P0C6X7 | replicase polyprotein; human, i.e. SARS-CoV | - |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 + H2O | - |
Severe acute respiratory syndrome-related coronavirus | H-Thr-Ser-Ala-Val-Leu-Gln + Ser-Gly-Phe-Arg-Lys-NH2 | - |
? | |
Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys + H2O | - |
Severe acute respiratory syndrome-related coronavirus | Thr-Ser-Ala-Val-Leu-Gln + Ser-Gly-Phe-Arg-Lys | - |
? |
Synonyms | Comment | Organism |
---|---|---|
coronavirus 3C-like protease | - |
Severe acute respiratory syndrome-related coronavirus |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.041 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.057 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-(4-fluorobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.057 | - |
pH 7.7, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3R,4aS,8aR)-2-(4-fluorophenyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | |
0.063 | - |
pH 7.7, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | |
0.068 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-benzoyldecahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.108 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.108 | - |
pH 7.7, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-5-yl)propanal | |
0.135 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-3-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.135 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3S,4aR,8aS)-2-([1,1'-biphenyl]-2-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.175 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3R,4aS,8aR)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal | |
0.24 | - |
pH 7.5, 37°C | Severe acute respiratory syndrome-related coronavirus | (2S)-2-([[(3R,4aS,8aR)-2-([1,1'-biphenyl]-4-carbonyl)decahydroisoquinolin-3-yl]methyl]amino)-3-(1H-imidazol-4-yl)propanal |