Reaction Details  Report a problem with these data
Cell Reactant:
HIV-1 Protease Mutant, MDR-QM
Syringe Reactant:
BDBM578
Meas. Tech.:
Isothermal Titration Calorimetry
Entry Date.:
05/10/04
ΔG°:
-53.504±n/a (kJ/mole)
pH:
5±n/a
Log10Kb:
8.3
Temperature:
298.15±n/a (K)
ΔH° :
11.704±0.836 (kJ/mole)
ΔHobs :
11.704±0.836 (kJ/mole)
Corrected for ΔHioniz:
not known
ΔS° :
0.2188±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, H; Schön, A; Freire, 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 Mutant, MDR-QM
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, MDR-QM chain A
Synonyms:
HIV-1 Protease Mutant, MDR-QM chain B | Multiple-drug-resistant tetramutant (M46I/I54V/V82A/I84V)
Type:
Enzyme Subunit
Mol. Mass.:
10722.09
Organism:
Human immunodeficiency virus type 1
Description:
Mutations at selected positions (M46I/I54V/V82A/I84V) were introduced into HIV-1 protease pseudo wild type (Q7K/L33I/L63I)
Residue:
99
Sequence:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKIIGGIGGFVKVRQYDQIIIEICGHKAIGTVLVGPTPANVIGRNLLTQIGCTLNF
  
Component 2
Name:
HIV-1 Protease Mutant, MDR-QM chain A
Synonyms:
HIV-1 Protease Mutant, MDR-QM chain B | Multiple-drug-resistant tetramutant (M46I/I54V/V82A/I84V)
Type:
Enzyme Subunit
Mol. Mass.:
10722.09
Organism:
Human immunodeficiency virus type 1
Description:
Mutations at selected positions (M46I/I54V/V82A/I84V) were introduced into HIV-1 protease pseudo wild type (Q7K/L33I/L63I)
Residue:
99
Sequence:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKIIGGIGGFVKVRQYDQIIIEICGHKAIGTVLVGPTPANVIGRNLLTQIGCTLNF
  
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: