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Structure paper

TitleStructural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines
Journal, issue, pagesACS Medicinal Chemistry Letters, Vol. 14, Page 51-58, Year 2023
Publish dateJan 16, 2022 (structure data deposition date)
AuthorsChaplain, C. / Fritschi, C.J. / Anang, S. / Gong, Z. / Richard, J. / Bourassa, C. / Liang, S. / Mohammadi, M. / Park, J. / Finzi, A. ...Chaplain, C. / Fritschi, C.J. / Anang, S. / Gong, Z. / Richard, J. / Bourassa, C. / Liang, S. / Mohammadi, M. / Park, J. / Finzi, A. / Madani, N. / Sodroski, J.G. / Abrams, C.F. / Hendrickson, W.A. / Smith, A.B.
External linksACS Medicinal Chemistry Letters / Search PubMed
MethodsX-ray diffraction
Resolution2.77 - 3.07 Å
Structure data

PDB-7tjo:
HIV-1 gp120 complex with CJF-II-197-S
Method: X-RAY DIFFRACTION / Resolution: 3.07 Å

PDB-7tjp:
HIV-1 gp120 complex with CJF-II-195
Method: X-RAY DIFFRACTION / Resolution: 2.77 Å

Chemicals

ChemComp-I6Q:
N~1~-[(1R,2R)-5-{[(3R)-3-aminopyrrolidin-1-yl]methyl}-2-(carbamimidamidomethyl)-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose

ChemComp-IMD:
IMIDAZOLE

ChemComp-HOH:
WATER

ChemComp-I6M:
N~1~-[(1R,2R)-2-(carbamimidamidomethyl)-5-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2,3-dihydro-1H-inden-1-yl]-N~2~-(4-chloro-3-fluorophenyl)ethanediamide

Source
  • hiv-1 06tg.ht008 (virus)
KeywordsVIRUS / HIV gp120 entry inhibitor structure-based drug design X-ray crystallography antibody-dependent cellular cytotoxicity / HIV / gp120 / entry inhibitor / structure-based drug design / antibody-dependent cellular cytotoxicity

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