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| Reaction Details | |||
|---|---|---|---|
 | Report a problem with these data | ||
| Cell Reactant: | HIV-1 Protease Mutant (M46I/I54V) | ||
| Syringe Reactant: | BDBM519 | ||
| Meas. Tech.: | Isothermal Titration Calorimetry | ||
| Entry Date: | 05/10/04 | ||
| ΔG°: | -11.9± (kcal/mole) | ||
| pH: | 5±n/a | ||
| Log10Kb: | 8.71± 7.48 | ||
| Temperature: | 298.15±n/a (K) | ||
| ΔH° : | 5.10±0.200 (kcal/mole) | ||
| ΔHobs : | 5.10±0.200 (kcal/mole) | ||
| Ionic Strength: | n/a | ||
| not known | |||
| Protons Released: | n/a | ||
| ΔCp : | n/a | ||
| Stoich. Param.: | n/a | ||
| ΔS° : | 0.0600± (kcal/mole-K) | ||
| Comments: | The binding affinities were determined by using ITC displacement experiments. Acetyl pepstatin was selected as the weak inhibitor in the displacement titration because this inhibitor is endothermic and amplifies the signal of a high affinity exothermic inhibitor when displaced | ||
| Citation |  Ohtaka, H; Schön, A; Freire, E Multidrug resistance to HIV-1 protease inhibition requires cooperative coupling between distal mutations. Biochemistry42:13659-66 (2003) [PubMed] Article | ||
| More Info.: | Get all data from this article , ITC RUN data , Solution Info , Data Fit Method , Instrument Info | ||
| HIV-1 Protease Mutant (M46I/I54V) | |||
| Source: | Plasmid-encoded HIV-1 protease was expressed in E. coli cells. | ||
| Purity: | 99% | ||
| Prep. Method: | HIV-1 protease was purified and refolded from E. coli inclusion bodies. | ||
| Name: | HIV-1 Protease Mutant (M46I/I54V) | ||
| Synonyms: | n/a | ||
| Type: | Protein Complex | ||
| Mol. Mass.: | n/a | ||
| Description: | n/a | ||
| Components: | This complex has 2 components. | ||
| Component 1 | |||
| Name: | HIV-1 Protease Mutant (M46I/I54V) chain A | ||
| Synonyms: | HIV-1 Protease Mutant (M46I/I54V) chain B | HIV-1 Protease Mutant (Q7K/L33I/L63I/M46I/I54V) | ||
| Type: | Enzyme Subunit | ||
| Mol. Mass.: | 10764.17 | ||
| Organism: | Human immunodeficiency virus type 1 | ||
| Description: | Mutations at selected positions (M46I/I54V) were introduced into HIV-1 protease pseudo wild type (Q7K/L33I/L63I) | ||
| Residue: | 99 | ||
| Sequence: |
| ||
| Component 2 | |||
| Name: | HIV-1 Protease Mutant (M46I/I54V) chain A | ||
| Synonyms: | HIV-1 Protease Mutant (M46I/I54V) chain B | HIV-1 Protease Mutant (Q7K/L33I/L63I/M46I/I54V) | ||
| Type: | Enzyme Subunit | ||
| Mol. Mass.: | 10764.17 | ||
| Organism: | Human immunodeficiency virus type 1 | ||
| Description: | Mutations at selected positions (M46I/I54V) were introduced into HIV-1 protease pseudo wild type (Q7K/L33I/L63I) | ||
| Residue: | 99 | ||
| Sequence: |
| ||
| BDBM519 | |||
| Source: | Purified from commercial capsules | ||
| Purity: | n/a | ||
| Prep. Method: | Further purified by HPLC using a semipreparative C-18 reversed-phase column developed with 0-100% acetonitrile in 0.05% TFA | ||
| Name | BDBM519 | ||
| Synonyms: | (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide | CHEMBL114 | Fortovase | Invirase | Ro 31-8959 | SQV | Saquinavir | ||
| Type | Small organic molecule | ||
| Emp. Form. | C38H50N6O5 | ||
| Mol. Mass. | 670.8408 | ||
| SMILES | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |@:16| | ||
| Structure | 
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