Cell Reactant:
Aldose reductase (AR)
Syringe Reactant:
BDBM16238
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
06/09/07
ΔG°:
-10.22±n/a (kcal/mole)
pH:
8±n/a
Log10Kb:
6.9
Temperature:
298±n/a (K)
ΔHobs :
-14.86±0.33 (kJ/mole)
Corrected for ΔHioniz:
no
ΔS° :
-0.02±n/a (kJ/mole-K)
Citation
 Steuber, HHeine, AKlebe, G Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. J Mol Biol 368:618-38 (2007) [PubMed]  Article
Cell React
Source:
Protein was expressed and purified from E. coli.
Prep. Method:
The protein was saturated with an excess of NADP+. Solution was degassed at 293K under vacuum for 10 min. Upon experimental setup, the protein solution in the sample cell was stirred at 400 rpm.
Name:
Aldo-keto reductase family 1 member B1
Synonyms:
AKR1B1 | ALDR1 | ALDR_HUMAN | ALR2 | AR | Aldo-keto reductase family 1 member B1 (AKR1B1) | Aldose Reductase (ALR2) | Aldose reductase | Aldose reductase (AR)
Type:
Protein
Mol. Mass.:
35855.50
Organism:
Homo sapiens (Human)
Description:
P15121. 4LAU; 2IKI; 4LB4; 2FZD; 2FZ8; 1US0
Residue:
316
Sequence:
MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
  
Syringe React
Source:
Provided by Dr. A. Podjarny, IGBMC, Illkirch, France.
Name:
BDBM16238
Synonyms:
2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamoyl}-5-chlorophenoxy)acetic acid | IDD 388 | IDD388 | {2-[(4-bromo-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Type:
Small organic molecule
Emp. Form.:
C16H12BrClFNO4
Mol. Mass.:
416.626
SMILES:
OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1F
Structure:
Search PDB for entries with ligand similarity: