Cell Reactant:
HIV-1 Protease
Syringe Reactant:
BDBM578
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
05/10/04
ΔG°:
-63.118±n/a (kJ/mole)
pH:
5±n/a
Log10Kb:
10.3
Temperature:
298.15±n/a (K)
ΔH° :
-15.884±0.836 (kJ/mole)
ΔHobs :
-15.884±0.836 (kJ/mole)
Corrected for ΔHioniz:
not known
ΔS° :
0.1585±n/a (kJ/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, HSchön, AFreire, E Multidrug resistance to HIV-1 protease inhibition requires cooperative coupling between distal mutations. Biochemistry 42:13659-66 (2003) [PubMed]  Article
Cell React
Source:
The genes encoding HIV-1 protease mutants and wild type were expressed in E. coli.
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:
PQVTLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
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:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Syringe React
Source:
Purified from commercial capsules
Prep. Method:
Further purified by HPLC using a semipreparative C-18 reversed-phase column developed with 0-100% acetonitrile in 0.05% TFA.
Name:
BDBM578
Synonyms:
(2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide | ABT-378 | Aluviran | CHEMBL729 | LPV | Lopinavir
Type:
Small organic molecule
Emp. Form.:
C37H48N4O5
Mol. Mass.:
628.8008
SMILES:
CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Structure:
Search PDB for entries with ligand similarity: