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TitleDesign and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 4561-4577, Year 2018
Publish dateFeb 8, 2018 (structure data deposition date)
AuthorsGhosh, A.K. / R Nyalapatla, P. / Kovela, S. / Rao, K.V. / Brindisi, M. / Osswald, H.L. / Amano, M. / Aoki, M. / Agniswamy, J. / Wang, Y.F. ...Ghosh, A.K. / R Nyalapatla, P. / Kovela, S. / Rao, K.V. / Brindisi, M. / Osswald, H.L. / Amano, M. / Aoki, M. / Agniswamy, J. / Wang, Y.F. / Weber, I.T. / Mitsuya, H.
External linksJ. Med. Chem. / PubMed:29763303
MethodsX-ray diffraction
Resolution1.13 - 1.25 Å
Structure data

PDB-6cdj:
HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-6cdl:
HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-GR8:
(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-GR5:
(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

Source
  • human immunodeficiency virus 1
KeywordsHYDROLASE/HYDROLASE inhibitor / aspartic acid protease / HIV-1 protease inhibitor of GRL-03314A / Umb-THF / antiviral / multidrug-resistant / synthesis / backbone binding / HYDROLASE / HYDROLASE-HYDROLASE inhibitor complex

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