Cloned (Comment) | Organism |
---|---|
expression in Escherichia coli | Human immunodeficiency virus 1 |
Crystallization (Comment) | Organism |
---|---|
purified recombinant enzyme free or in complex with inhibitor rac-(2S,4S)-N-[4-([benzenesulfonyl-isobutyl-amino]-methyl)-pyrrolidine-3-ylmethyl]-N-benzyl-2-(2,6-dimethyl-phenoxy)-acetamide, 18°C, 3 M NaCl, 0.1 M BisTris, pH 6.5, cryoprotection by 20% glycerol, X-ray diffraction structure determination and analysis at 1.5-1.85 A resolution | Human immunodeficiency virus 1 |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
(3S,4S)-3-((benzyl[(2-bromo-4,5-dimethoxyphenyl)carbonyl]amino)methyl)-4-(([2-(2,4-dichlorophenyl)ethyl](4-phenylbutanoyl)amino)methyl)pyrrolidinium | IC50 is 0.0198 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | |
(3S,4S)-3-((benzyl[(2-bromo-4,5-dimethoxyphenyl)carbonyl]amino)methyl)-4-(([2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino)methyl)pyrrolidinium | IC50 is 0.0221 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | |
amprenavir | - |
Human immunodeficiency virus 1 | |
pyrrolidinemehylene diamine derivatives | binding mode of pyrrolidine-based aspartyl protease inhibitors: design, synthesis and crystal structure in complex with HIV protease, overview | Human immunodeficiency virus 1 | |
rac-(3S,4S)-N-benzyl-2-(2,6-dimethyl-phenoxy)-N-4-[[(isobutyl-(toluene-4-sulfonyl)-amino)-methyl]-pyrrolidin-3-ylmethyl]-acetamide | IC50 is 0.0121 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | |
rac-(3S,4S)-N-[4-([4-amino-benzenesulfonyl-isobutyl-amino]-methyl)-pyrrolidin-3-ylmethyl]-N-benzyl-2-(2,6-dimethyl-phenoxy)-acetamide | IC50 is 0.0033 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | |
rac-(3S,4S)-N-[4-([benzenesulfonyl-isobutyl-amino]-methyl)-pyrrolidin-3-ylmethyl]-N-benzyl-2-(2,6-dimethyl-phenoxy)-acetamide | IC50 is 0.0022 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | |
tipranavir | IC50 is 30 nM, interacts with residues Asp25 and Asp25', and Ile50 and Ile50' | Human immunodeficiency virus 1 |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Human immunodeficiency virus 1 | - |
i.e. HIV-1 | - |
Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|
Abz-Thr-Ile-Nle-4-nitro-Phe-Gln-Arg-NH2 + H2O | the fluorogenic peptide substrate | Human immunodeficiency virus 1 | Abz-Thr-Ile-Nle + 4-nitro-Phe-Gln-Arg-NH2 | - |
? |
Subunits | Comment | Organism |
---|---|---|
dimer | - |
Human immunodeficiency virus 1 |
Synonyms | Comment | Organism |
---|---|---|
HIV-1 protease | - |
Human immunodeficiency virus 1 |
pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
---|---|---|---|
5.5 | - |
assay at | Human immunodeficiency virus 1 |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.0000006 | - |
amprenavir | - |
Human immunodeficiency virus 1 |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.00003 | - |
IC50 is 30 nM, interacts with residues Asp25 and Asp25', and Ile50 and Ile50' | Human immunodeficiency virus 1 | tipranavir | |
0.0022 | - |
IC50 is 0.0022 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | rac-(3S,4S)-N-[4-([benzenesulfonyl-isobutyl-amino]-methyl)-pyrrolidin-3-ylmethyl]-N-benzyl-2-(2,6-dimethyl-phenoxy)-acetamide | |
0.0033 | - |
IC50 is 0.0033 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | rac-(3S,4S)-N-[4-([4-amino-benzenesulfonyl-isobutyl-amino]-methyl)-pyrrolidin-3-ylmethyl]-N-benzyl-2-(2,6-dimethyl-phenoxy)-acetamide | |
0.0121 | - |
IC50 is 0.0121 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | rac-(3S,4S)-N-benzyl-2-(2,6-dimethyl-phenoxy)-N-4-[[(isobutyl-(toluene-4-sulfonyl)-amino)-methyl]-pyrrolidin-3-ylmethyl]-acetamide | |
0.0198 | - |
IC50 is 0.0198 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | (3S,4S)-3-((benzyl[(2-bromo-4,5-dimethoxyphenyl)carbonyl]amino)methyl)-4-(([2-(2,4-dichlorophenyl)ethyl](4-phenylbutanoyl)amino)methyl)pyrrolidinium | |
0.0221 | - |
IC50 is 0.0221 mM, binding structure analysis, modelling | Human immunodeficiency virus 1 | (3S,4S)-3-((benzyl[(2-bromo-4,5-dimethoxyphenyl)carbonyl]amino)methyl)-4-(([2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino)methyl)pyrrolidinium |