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Literature summary for 3.4.21.91 extracted from

  • Nguyen, T.; Lee, S.; Wang, H.; Chen, H.; Wu, Y.; Lin, S.; Kim, D.; Kim, D.
    In vitro evaluation of novel inhibitors against the NS2B-NS3 protease of dengue fever virus type 4 (2013), Molecules, 18, 15600-15612.
    View publication on PubMedView publication on EuropePMC

Cloned(Commentary)

Cloned (Comment) Organism
expession in Pichia pastoris Dengue virus

Crystallization (Commentary)

Crystallization (Comment) Organism
molecular docking of compound 22 shows hydrophobic interactions with Trp50, His51, Arg54, Arg73, Asn74, Asp75, Asn152, and Gly153. The O2 atom of pyrimidine group of compound 22 has two H-bonds, one with the hydroxyl group of Ser135 at 2.76 A and the other with amine group of Asn152 at 2.84 A Dengue virus

Inhibitors

Inhibitors Comment Organism Structure
2-([[3,6-bis(2,6-dimethylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]methyl)-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
-
Dengue virus
4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid
-
Dengue virus
5-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl]furan-2-carboxamide
-
Dengue virus

KM Value [mM]

KM Value [mM] KM Value Maximum [mM] Substrate Comment Organism Structure
0.0016
-
benzoyl-Nle-Lys-Arg-Arg-4-methylcoumarin 7-amide pH 7.5, 37°C Dengue virus

Molecular Weight [Da]

Molecular Weight [Da] Molecular Weight Maximum [Da] Comment Organism
45000
-
x * 45000, NS2B-NS3pro complex, SDS-PAGE Dengue virus

Organism

Organism UniProt Comment Textmining
Dengue virus
-
-
-

Specific Activity [micromol/min/mg]

Specific Activity Minimum [µmol/min/mg] Specific Activity Maximum [µmol/min/mg] Comment Organism
59.3
-
pH 7.5, 37°C Dengue virus

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
benzoyl-Nle-Lys-Arg-Arg-4-methylcoumarin 7-amide + H2O
-
Dengue virus benzoyl-Nle-Lys-Arg-Arg + 7-amino-4-methylcoumarin
-
?

Subunits

Subunits Comment Organism
? x * 45000, NS2B-NS3pro complex, SDS-PAGE Dengue virus

Ki Value [mM]

Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
0.0034
-
2-([[3,6-bis(2,6-dimethylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]methyl)-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one serotype 4, pH 7.5, 37°C Dengue virus
0.004
-
5-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl]furan-2-carboxamide serotype 4, pH 7.5, 37°C Dengue virus
0.0049
-
4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid serotype 4, pH 7.5, 37°C Dengue virus

IC50 Value

IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
0.0039
-
serotype 4, pH 7.5, 37°C Dengue virus 2-([[3,6-bis(2,6-dimethylphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]methyl)-7-chloro-4H-pyrido[1,2-a]pyrimidin-4-one
0.0125
-
serotype 4, pH 7.5, 37°C Dengue virus 4-[3-acetyl-5-(2-phenylquinolin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]benzoic acid
0.0156
-
serotype 4, pH 7.5, 37°C Dengue virus 5-[(4-chloro-3-nitro-1H-pyrazol-1-yl)methyl]-N-[1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl]furan-2-carboxamide