Target
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]
Ligand
BDBM8125
Substrate
HIV Peptide Substrate
Meas. Tech.
Protease Inhibition Assay
pH
5.6±n/a
Temperature
310.15±n/a K
Ki
2.0±0.4 nM
Km
57000±12000 nM
Comments
Kcat/Km=30±7 min-1nM-1
Citation
 Kovalevsky, AYTie, YLiu, FBoross, PIWang, YFLeshchenko, SGhosh, AKHarrison, RWWeber, IT Effectiveness of nonpeptide clinical inhibitor TMC-114 on HIV-1 protease with highly drug resistant mutations D30N, I50V, and L90M. J Med Chem 49:1379-87 (2006) [PubMed]  Article 
Target
Name:
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]
Synonyms:
HIV-1 Protease Mutant (I50V)
Type:
Protein Complex
Mol. Mass.:
n/a
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]
Synonyms:
HIV-1 Protease Mutant (I50V) chain A | HIV-1 Protease Mutant (I50V) chain B | POL_HV1BR | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10718.08
Organism:
Human immunodeficiency virus type 1
Description:
All of the mutant constructs in this study are on the wild type containing the substitutions Q7K, L33I, and L63I, to minimize the autoproteolysis of the protease, and C67A and C95A, to prevent cysteine-thiol oxidation.
Residue:
99
Sequence:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
  
Component 2
Name:
Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A,I551V]
Synonyms:
HIV-1 Protease Mutant (I50V) chain A | HIV-1 Protease Mutant (I50V) chain B | POL_HV1BR | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10718.08
Organism:
Human immunodeficiency virus type 1
Description:
All of the mutant constructs in this study are on the wild type containing the substitutions Q7K, L33I, and L63I, to minimize the autoproteolysis of the protease, and C67A and C95A, to prevent cysteine-thiol oxidation.
Residue:
99
Sequence:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGVGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
  
Inhibitor
Name:
BDBM8125
Synonyms:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-methylpropyl)sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate | CHEMBL1323 | Darunavir | Darunavir (DRV) | TMC-114 | UIC-94017 | US10806794, Compound Darunavir
Type:
Small organic molecule
Emp. Form.:
C27H37N3O7S
Mol. Mass.:
547.664
SMILES:
[H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
HIV Peptide Substrate
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
3156.95
Organism:
n/a
Description:
n/a
Residue:
27
Sequence:
ACREEDANSSQNYPIVRKDACYLRCNH