Reaction Details | |||
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Cell Reactant: | HIV-1 Protease | ||
Syringe Reactant: | BDBM518 | ||
Meas. Tech.: | Isothermal Titration Calorimetry | ||
Entry Date: | 05/10/04 | ||
ΔG°: | -12.8± (kcal/mole) | ||
pH: | 5±n/a | ||
Log10Kb: | 9.34± 8.30 | ||
Temperature: | 298.15±n/a (K) | ||
ΔH° : | 3.10±0.200 (kcal/mole) | ||
ΔHobs : | 3.10±0.200 (kcal/mole) | ||
Ionic Strength: | n/a | ||
not known | |||
Protons Released: | n/a | ||
ΔCp : | n/a | ||
Stoich. Param.: | n/a | ||
ΔS° : | 0.0500± (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 | |||
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 | ||
Synonyms: | HIV-1 Protease Triple Mutant | HIV-1 protease pseudo wildtype | ||
Type: | Protein Complex | ||
Mol. Mass.: | n/a | ||
Description: | n/a | ||
Components: | This complex has 2 components. | ||
Component 1 | |||
Name: | HIV-1 Protease Mutant (Q7K/L33I/L63I) chain A | ||
Synonyms: | n/a | ||
Type: | Enzyme Subunit | ||
Mol. Mass.: | 10782.21 | ||
Organism: | Human immunodeficiency virus type 1 | ||
Description: | Using plasmid-encoded mutant protease (Q7K/L33I/L63I designed to remove three hypersensitive autolytic sites) for the stability of protease. | ||
Residue: | 99 | ||
Sequence: |
| ||
Component 2 | |||
Name: | HIV-1 Protease Mutant (Q7K/L33I/L63I) chain B | ||
Synonyms: | n/a | ||
Type: | Enzyme Subunit | ||
Mol. Mass.: | 10796.24 | ||
Organism: | Human immunodeficiency virus type 1 | ||
Description: | Using plasmid-encoded mutant protease (Q7K/L33I/L63I designed to remove three hypersensitive autolytic sites) for the stability of protease. | ||
Residue: | 99 | ||
Sequence: |
| ||
BDBM518 | |||
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 | BDBM518 | ||
Synonyms: | (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-(phenylsulfanyl)butyl]-decahydroisoquinoline-3-carboxamide | AG-1343 | CHEMBL584 | Nelfinavir | Viracept | ||
Type | Small organic molecule | ||
Emp. Form. | C32H45N3O4S | ||
Mol. Mass. | 567.782 | ||
SMILES | Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |@@:23| | ||
Structure |
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