Reaction Details | |||
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Cell Reactant: | Caspase-3|IST-1 Complex | ||
Syringe Reactant: | BDBM19729 | ||
Meas. Tech.: | Isothermal Titration Calorimetry | ||
Entry Date: | 12/19/07 | ||
ΔG°: | -8.95± (kcal/mole) | ||
pH: | 7.2±n/a | ||
Log10Kb: | 6.56± 6.08 | ||
Temperature: | 298.15±n/a (K) | ||
ΔH° : | n/a | ||
ΔHobs : | -4.67±0.260 (kcal/mole) | ||
Ionic Strength: | n/a | ||
no | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | 0.4 | ||
ΔS° : | 0.0100± (kcal/mole-K) | ||
Comments: | n/a | ||
Citation | Aulabaugh, A; Kapoor, B; Huang, X; Dollings, P; Hum, WT; Banker, A; Wood, A; Ellestad, G Biochemical and biophysical characterization of inhibitor binding to caspase-3 reveals induced asymmetry. Biochemistry46:9462-71 (2007) [PubMed] Article | ||
More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
Caspase-3|IST-1 Complex | |||
Source: | The DNA sequence encoding the caspase-3 catalytic domain with a C-terminal hexa-His tag was cloned and expressed in Escherichia coli BL21 (DE3) cells. | ||
Purity: | >95% | ||
Prep. Method: | The cell extracts were further purified by Ni-NTA agarose and gel-filtration columns. The purified caspase-3 showed 2 subunits of 20 and 10 kDa on reduced SDS-PAGE. Purified caspase-3 was then preincubated with compound IST-1. | ||
Name: | Caspase-3|IST-1 Complex | ||
Synonyms: | n/a | ||
Type: | Mixed Complex | ||
Mol. Mass.: | n/a | ||
Description: | n/a | ||
Components: | This complex has 2 components. | ||
Component 1 | |||
Name: | Caspase-3 | ||
Synonyms: | Apopain | CASP-3 | CASP3 | CASP3_HUMAN | CPP-32 | CPP32 | Caspase 3 | Caspase-3 subunit p12 | Caspase-3 subunit p17 | Cysteine protease CPP32 | SCA-1 | SREBP cleavage activity 1 | Yama protein | caspase-3 preproprotein | ||
Type: | Hydrolase; heterotetramer of two heterodimers | ||
Mol. Mass.: | 31607.55 | ||
Organism: | Homo sapiens (Human) | ||
Description: | n/a | ||
Residue: | 277 | ||
Sequence: |
| ||
Component 2 | |||
Name | BDBM10348 | ||
Synonyms: | 5-(2-(Pyridin-3-yl-oxymethyl)-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione | 5-{[(2S)-2-[(pyridin-3-yloxy)methyl]pyrrolidine-1-]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione | IST-1 | Pyridine Analogue 20 | ||
Type | Small organic molecule | ||
Emp. Form. | C18H17N3O5S | ||
Mol. Mass. | 387.41 | ||
SMILES | O=C1Nc2ccc(cc2C1=O)S(=O)(=O)N1CCC[C@H]1COc1cccnc1 |r| | ||
Structure | |||
BDBM19729 | |||
Source: | n/a | ||
Purity: | n/a | ||
Prep. Method: | n/a | ||
Name | BDBM19729 | ||
Synonyms: | 8-{[(2S)-2-(methoxymethyl)pyrrolidine-1-]sulfonyl}-3,3-dimethyl-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-one | WAY-207890 | ||
Type | Small organic molecule | ||
Emp. Form. | C19H25N3O4S | ||
Mol. Mass. | 391.484 | ||
SMILES | COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N3CC(C)(C)CN=C3C(=O)c2c1 |r,c:22| | ||
Structure |
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