Reaction Details  Report a problem with these data
Cell Reactant:
Aldose reductase (AR)
Syringe Reactant:
BDBM16313
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
2007-07-02
ΔG°:
-9.78±n/a (kcal/mole)
Log10Kb:
6.6
Temperature:
298.0000±n/a (K)
Corrected for ΔHioniz:
yes
Citation
 Steuber, H; Zentgraf, M; Podjarny, A; Heine, A; Klebe, G High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J Mol Biol 356:45-56 (2006) [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:
AR | Aldose reductase | Aldose Reductase (ALR2) | Aldo-keto reductase family 1 member B1 (AKR1B1) | ALDR_HUMAN | AKR1B1 | ALDR1 | ALR2 | Aldose reductase (AR)
Type:
Protein
Mol. Mass.:
35855.50
Organism:
Human
Description:
P15121. 4LAU; 2IKI; 4LB4; 2FZD; 2FZ8; 1US0
Residue:
316
Sequence:
MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
  
Syringe React
Source:
A gift from the Institute of Diabetes Discovery, Inc., Branford, CT.
Name:
BDBM16313
Synonyms:
IDD594 | LdT | CHEMBL395347 | {2-[(4-bromo-2-fluorobenzyl)carbamothioyl]-5-fluorophenoxy}acetic acid | 2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioyl}-5-fluorophenoxy)acetic acid | IDD 594
Type:
Small organic molecule
Emp. Form.:
TBD
Mol. Mass.:
TBD
SMILES:
TBD
Structure:
Search PDB for entries with ligand similarity: