Reaction Details | |||
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Cell Reactant: | Aldose reductase (AR) | ||
Syringe Reactant: | BDBM16235 | ||
Meas. Tech.: | Isothermal Titration Calorimetry | ||
Entry Date: | 06/09/07 | ||
ΔG°: | -31.3± (kJ/mole) | ||
pH: | 8±n/a | ||
Log10Kb: | 5.49± 5 | ||
Temperature: | 298±n/a (K) | ||
ΔH° : | n/a | ||
ΔHobs : | -8.70±1 (kJ/mole) | ||
Ionic Strength: | n/a | ||
no | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | n/a | ||
ΔS° : | 0.0758± (kJ/mole-K) | ||
Comments: | n/a | ||
Citation | Steuber, H; Heine, A; Klebe, G Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. J Mol Biol368:618-38 (2007) [PubMed] Article | ||
More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
Aldose reductase (AR) | |||
Source: | Protein was expressed and purified from E. coli. | ||
Purity: | n/a | ||
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: |
| ||
BDBM16235 | |||
Source: | Compound was purchased from Chempur, Karlsruhe, Germany. | ||
Purity: | n/a | ||
Prep. Method: | n/a | ||
Name | BDBM16235 | ||
Synonyms: | 2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid | JFD00882 | Ligand 2 | {[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid | ||
Type | Small organic molecule | ||
Emp. Form. | C8H5N3O6S | ||
Mol. Mass. | 271.207 | ||
SMILES | OC(=O)CSc1nnc(o1)-c1ccc(o1)[N+]([O-])=O | ||
Structure |
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