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TitleDesign, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Journal, issue, pagesChemmedchem, Vol. 17, Page e202200058-e202200058, Year 2022
Publish dateJan 23, 2022 (structure data deposition date)
AuthorsGhosh, A.K. / Kovela, S. / Sharma, A. / Shahabi, D. / Hopkins, D.R. / Yadav, M. / Johnson, M.E. / Agniswamy, J. / Wang, Y.F. / Hattori, S.I. ...Ghosh, A.K. / Kovela, S. / Sharma, A. / Shahabi, D. / Hopkins, D.R. / Yadav, M. / Johnson, M.E. / Agniswamy, J. / Wang, Y.F. / Hattori, S.I. / Higashi-Kuwata, N. / Aoki, M. / Amano, M. / Weber, I.T. / Mitsuya, H.
External linksChemmedchem / PubMed:35170223
MethodsX-ray diffraction
Resolution1.13 - 1.21 Å
Structure data

PDB-7to5:
HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1]
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7to6:
HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2]
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-FMT:
FORMIC ACID

ChemComp-G8R:
(1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-G77:
(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

ChemComp-ACT:
ACETATE ION

Source
  • human immunodeficiency virus 1
KeywordsANTIVIRAL PROTEIN/INHIBITOR / ASPARTIC ACID PROTEASE / HIV-1 PROTEASE / INHIBITORS / ANTIVIRAL PROTEIN / ANTIVIRAL PROTEIN-INHIBITOR complex / VIRAL PROTEIN/INHIBITOR / SPARTIC ACID PROTEASE / VIRAL PROTEIN / VIRAL PROTEIN-INHIBITOR complex

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