- Scientist
- Helen M. Deeks, Rebecca K. Walters, Stephanie R. Hare, Michael B. O’Connor, Adrian J. Mulholland, and David R. Glowacki
- Protein
- HIV-1 protease, trypsin, neuraminidase
- Ligand
- Amprenavir, Benzamidine, Oseltamivir
- Simulation Duration
- not available
- InChIKey
- YMARZQAQMVYCKC-OEMFJLHTSA-N
- SMILES
- CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
- Molecular Formula
- C25H35N3O6S
- Protein Details
- HIV-1 protease is a retroviral aspartyl protease, an enzyme involved with peptide bond hydrolysis in retroviruses, that is essential for the life-cycle of HIV, the retrovirus that causes AIDS. Trypsin A serine endopeptidase that is formed from TRYPSINOGEN in the pancreas. It is converted into its active form by ENTEROPEPTIDASE in the small intestine. neuraminidase is an exosialidase (EC 3.2.1.18) which cleaves α-ketosidic linkage between the sialic (N-acetylneuraminic) acid and an adjacent sugar residue
- Ligand Details
- "Amprenavir is a synthetic derivative of hydroxyethylamine sulfonamide that selectively binds to and inhibits human immunodeficiency virus (HIV) protease.Benzamidine is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid. It is a conjugate base of a benzamidine(1+)
Oseltamivir (marketed as the product TamifluⓇ), is an antiviral neuraminidase inhibitor used for the treatment and prophylaxis of infection with influenza viruses A (including pandemic H1N1) and B."
