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Target
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]
Ligand
BDBM35977
Substrate
HIV Protease Substrate
Meas. Tech.
Enzyme Inhibition Assay (Ki) and Antiviral Activity Assay (EC50/IC50)
pH
6.4±n/a
Temperature
298.15±n/a K
Ki
1.27±0.03 nM
EC50
77±n/a nM
Citation
 Ghosh, AK; Kulkarni, S; Anderson, DD; Hong, L; Baldridge, A; Wang, YF; Chumanevich, AA; Kovalevsky, AY; Tojo, Y; Amano, M; Koh, Y; Tang, J; Weber, IT; Mitsuya, 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 Chem 52:7689-705 (2009) [PubMed]  Article 
Target
Name:
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]
Synonyms:
HIV-1 Protease
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]
Synonyms:
HIV-1 Protease chain A | POL_HV1BR | gag-pol
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:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
  
Component 2
Name:
Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A]
Synonyms:
HIV-1 Protease chain A | POL_HV1BR | gag-pol
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:
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
  
Inhibitor
Name:
BDBM35977
Synonyms:
cyclic compound, 15h
Type:
Small organic molecule
Emp. Form.:
C28H36N2O9S
Mol. Mass.:
576.658
SMILES:
[H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCOc2cc(OC)ccc2S1(=O)=O |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
HIV Protease Substrate
Synonyms:
n/a
Type:
Fluorogenic peptide
Mol. Mass.:
3467.28
Organism:
n/a
Description:
n/a
Residue:
30
Sequence:
AMINENYLTHRILENLEPHEPNGLNARGNH