Crystallization (Comment) | Organism |
---|---|
mutant L308V in complex with the inhibitor 3,5-dichlorosalicylic acid, to 1.9 A resolution. The inhibitor molecule is anchored from its carboxylate group that forms hydrogen bonds with the catalytic residues His117 and Tyr55, while the hydroxyl group is hydrogen bonded to His222. Van der Waals contacts are present between the inhibitor and residues Leu54, Leu306, and Phe311. Unlike the WT enzyme, the side-chain of the mutated Val308 makes long contacts with the inhibitor, the closest point of contact being 3.9 A | Homo sapiens |
Protein Variants | Comment | Organism |
---|---|---|
L308A | mutation results in 473-fold and 27fold reductions in the inhibitory potencies of 3,5-dichlorosalicylic acid and 3-bromo-5-phenylsalicylic acid, respectively | Homo sapiens |
L308V | crystallization data. Mutation results in 13-fold and 3fold reductions in the inhibitory potencies of 3,5-dichlorosalicylic acid and 3-bromo-5-phenylsalicylic acid, respectively | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
3,5-dichlorosalicylic acid | - |
Homo sapiens | |
3-bromo-5-phenylsalicylic acid | - |
Homo sapiens | |
3-chloro-5-phenylsalicylic acid | - |
Homo sapiens | |
4'-butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic acid | 7fold selectivity relative to 3alpha-hydroxysteroid dehydrogenase AKR1C2 | Homo sapiens | |
5-chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic acid | 13fold selectivity relative to 3alpha-hydroxysteroid dehydrogenase AKR1C2 | Homo sapiens | |
5-chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic acid | 24fold selectivity relative to 3alpha-hydroxysteroid dehydrogenase AKR1C2 | Homo sapiens | |
5-chloro-4-hydroxybiphenyl-3-carboxylic acid | 24fold selectivity relative to 3alpha-hydroxysteroid dehydrogenase AKR1C2 | Homo sapiens | |
5-fluoro-4-hydroxybiphenyl-3-carboxylic acid | 1.2fold selectivity relative to 3alpha-hydroxysteroid dehydrogenase AKR1C2 | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | Q04828 | - |
- |
Synonyms | Comment | Organism |
---|---|---|
AKR1C1 | gen name | Homo sapiens |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.00000086 | - |
5-chloro-4-hydroxybiphenyl-3-carboxylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000013 | - |
5-chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000013 | - |
5-fluoro-4-hydroxybiphenyl-3-carboxylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000021 | - |
4'-butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000026 | - |
5-chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000041 | - |
3-bromo-5-phenylsalicylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.0000059 | - |
3,5-dichlorosalicylic acid | wild-type, 25°C, pH not specified in the publication | Homo sapiens | |
0.000014 | - |
3-bromo-5-phenylsalicylic acid | mutant L308V, 25°C, pH not specified in the publication | Homo sapiens | |
0.000078 | - |
3,5-dichlorosalicylic acid | mutant L308V, 25°C, pH not specified in the publication | Homo sapiens | |
0.000113 | - |
3-bromo-5-phenylsalicylic acid | mutant L308A, 25°C, pH not specified in the publication | Homo sapiens | |
0.00279 | - |
3,5-dichlorosalicylic acid | mutant L308A, 25°C, pH not specified in the publication | Homo sapiens |