Crystallization (Comment) | Organism |
---|---|
crystal structure of AKR1C1 complexed with the first structure-based designed inhibitor 3-chloro-5-phenylsalicylic acid bound in the active site is reported. The binding of 3-chloro-5-phenylsalicylic acid to AKR1C1 results in a conformational change in the side chain of Phe311 to accommodate the bulky phenyl ring substituent at the 5-position of the inhibitor | Homo sapiens |
Protein Variants | Comment | Organism |
---|---|---|
F311A | mutation results in increased Ki values for 3-chloro-5-phenylsalicylic acid and 3,5-dichlorosalicylic acid compared to the wild-type enzyme | Homo sapiens |
F311L | mutation results in equal Ki value for 3-chloro-5-phenylsalicylic acid and increased Ki value for 3,5-dichlorosalicylic acid compared to the wild-type enzyme | Homo sapiens |
L306A | mutation results in 81fold increase Ki values for 3-chloro-5-phenylsalicylic acid compared to the wild-type enzyme | Homo sapiens |
L308A | mutation results in increased Ki values for 3-chloro-5-phenylsalicylic acid and 3,5-dichlorosalicylic acid compared to the wild-type enzyme | Homo sapiens |
L308V | mutation results in increased Ki values for 3-chloro-5-phenylsalicylic acid and 3,5-dichlorosalicylic acid compared to the wild-type enzyme | Homo sapiens |
L54V | mutation results in increased Ki values for 3-chloro-5-phenylsalicylic acid and 3,5-dichlorosalicylic acid compared to the wild-type enzyme | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
3,5-dichlorosalicylic acid | - |
Homo sapiens | |
3-chloro-5-phenylsalicylic acid | - |
Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | - |
- |
- |
Synonyms | Comment | Organism |
---|---|---|
20alpha-hydroxysteroid dehydrogenase | - |
Homo sapiens |
AKR1C1 | - |
Homo sapiens |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.00000085 | - |
3-chloro-5-phenylsalicylic acid | mutant F311L, pH and temperature not specified in the publication | Homo sapiens | |
0.00000086 | - |
3-chloro-5-phenylsalicylic acid | wild-type, pH and temperature not specified in the publication | Homo sapiens | |
0.0000012 | - |
3-chloro-5-phenylsalicylic acid | mutant L308V, pH and temperature not specified in the publication | Homo sapiens | |
0.0000015 | - |
3-chloro-5-phenylsalicylic acid | mutant F311A, pH and temperature not specified in the publication | Homo sapiens | |
0.0000017 | - |
3-chloro-5-phenylsalicylic acid | mutant L308V, pH and temperature not specified in the publication | Homo sapiens | |
0.0000048 | - |
3-chloro-5-phenylsalicylic acid | mutant L54V, pH and temperature not specified in the publication | Homo sapiens | |
0.0000059 | - |
3,5-dichlorosalicylic acid | wild-type, pH and temperature not specified in the publication | Homo sapiens | |
0.0000066 | - |
3,5-dichlorosalicylic acid | mutant F311A, pH and temperature not specified in the publication | Homo sapiens | |
0.000007 | - |
3,5-dichlorosalicylic acid | mutant F311L, pH and temperature not specified in the publication | Homo sapiens | |
0.00007 | - |
3-chloro-5-phenylsalicylic acid | mutant L306A, pH and temperature not specified in the publication | Homo sapiens | |
0.000078 | - |
3,5-dichlorosalicylic acid | mutant L308V, pH and temperature not specified in the publication | Homo sapiens | |
0.000085 | - |
3,5-dichlorosalicylic acid | mutant L54V, pH and temperature not specified in the publication | Homo sapiens | |
0.000273 | - |
3,5-dichlorosalicylic acid | mutant L306A, pH and temperature not specified in the publication | Homo sapiens | |
0.00279 | - |
3,5-dichlorosalicylic acid | mutant L308V, pH and temperature not specified in the publication | Homo sapiens |