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TargetHIV-1 Protease
LigandBDBM8125
Substrate/CompetitorHIV Protease Substrate
Meas. Tech.Enzyme Inhibition Assay (Ki) and Antiviral Activity Assay (EC50/IC50)
pH6.4±n/a
Temperature298.15±n/a K
Ki 0.016±n/a nM
EC50 1.6±n/a nM
Citation Ghosh, AKKulkarni, SAnderson, DDHong, LBaldridge, AWang, YFChumanevich, AAKovalevsky, AYTojo, YAmano, MKoh, YTang, JWeber, ITMitsuya, H Design, synthesis, protein-ligand X-ray structure, and biological evaluation of a series of novel macrocyclic human immunodeficiency virus-1 protease inhibitors to combat drug resistance. J Med Chem52:7689-705 (2009) [PubMed]  Article
More Info.:Get all data from this article,   Solution Info,  Assay Method
 
HIV-1 Protease
Name:HIV-1 Protease
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 chain A
Synonyms:n/a
Type:Enzyme Subunit
Mol. Mass.:10732.11
Organism:Human immunodeficiency virus type 1
Description:The HIV-1 protease (Genbank HIVHXB2CG) clone was constructed with 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:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYD
QIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
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  Blast E-value cutoff:
Component 2
Name:HIV-1 Protease chain A
Synonyms:n/a
Type:Enzyme Subunit
Mol. Mass.:10732.11
Organism:Human immunodeficiency virus type 1
Description:The HIV-1 protease (Genbank HIVHXB2CG) clone was constructed with 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:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYD
QIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM8125
NameBDBM8125
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
TypeSmall 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
HIV Protease Substrate
Name:HIV Protease Substrate
Synonyms:n/a
Type:Fluorogenic peptide
Mol. Mass.:3467.28
Organism:n/a
Description:n/a
Residue:30
Sequence:
2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2