Target
Dimer of Gag-Pol polyprotein [489-587]
Ligand
BDBM4688
Substrate
BDBM4685
Meas. Tech.
Kinetic Competitive Displacement Assay
pH
5.5±n/a
Temperature
303.15±n/a K
Ki
0.000165±n/a nM
Comments
Ki=r*KiGW0385. The r is calculated as k-1,compound/k-1,GW0385 assuming thatk1,compound = k1,GW0385, the k-1 is dissociation rate constant, and the k1 is association rate constant.
Citation
 Hanlon, MHPorter, DJFurfine, ESSpaltenstein, ACarter, HLDanger, DShu, AYKaldor, IWMiller, JFSamano, VA Inhibition of wild-type and mutant human immunodeficiency virus type 1 proteases by GW0385 and other arylsulfonamides. Biochemistry 43:14500-7 (2004) [PubMed]  Article 
Target
Name:
Dimer of Gag-Pol polyprotein [489-587]
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 [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Component 2
Name:
Gag-Pol polyprotein [489-587]
Synonyms:
HIV protease | HIV-1 Protease (NY5-type sequence) | HIV-1 Protease chain A | HIV-1 Protease chain B | POL_HV1N5 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
10822.21
Organism:
Human immunodeficiency virus type 1
Description:
P12497[489-587]
Residue:
99
Sequence:
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
  
Inhibitor
Name:
BDBM4688
Synonyms:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[2H-1,3-benzodioxole-5-({6-[(ethoxycarbonyl)amino]-2,2-dimethylhexyl})sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]carbamate | GW0385 analog 3
Type:
Small organic molecule
Emp. Form.:
C35H49N3O11S
Mol. Mass.:
719.842
SMILES:
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r|
Structure:
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Substrate
Name:
BDBM4685
Synonyms:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-4-[2H-1,3-benzodioxole-5-(2-methylpropyl)sulfonamido]-3-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl}butan-2-yl]carbamate | CHEMBL206031 | GW0385 | [3H]GW0385
Type:
Small organic molecule
Emp. Form.:
C33H41N3O10S2
Mol. Mass.:
703.823
SMILES:
[H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Structure:
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