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Structure paper

TitleSmall-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 330-334, Year 2016
Publish dateDec 3, 2015 (structure data deposition date)
AuthorsMelillo, B. / Liang, S. / Park, J. / Schon, A. / Courter, J.R. / LaLonde, J.M. / Wendler, D.J. / Princiotto, A.M. / Seaman, M.S. / Freire, E. ...Melillo, B. / Liang, S. / Park, J. / Schon, A. / Courter, J.R. / LaLonde, J.M. / Wendler, D.J. / Princiotto, A.M. / Seaman, M.S. / Freire, E. / Sodroski, J. / Madani, N. / Hendrickson, W.A. / Smith, A.B.
External linksAcs Med. Chem. Lett. / PubMed:26985324
MethodsX-ray diffraction
Resolution2.6 - 3.1 Å
Structure data

PDB-5f4l:
HIV-1 gp120 complex with JP-III-048
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-5f4p:
HIV-1 gp120 complex with BNM-III-170
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5f4r:
HIV-1 gp120 complex with BNW-IV-147
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-5f4u:
HIV-1 gp120 complex with BNM-IV-197
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

Chemicals

ChemComp-5VE:
~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

ChemComp-HOH:
WATER

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

ChemComp-5VG:
~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-(methylaminomethyl)-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

ChemComp-FMT:
FORMIC ACID

ChemComp-5VF:
~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-5-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

ChemComp-5VH:
~{N}'-[(1~{R},2~{R})-2-(carbamimidamidomethyl)-6-[[carbamimidoyl(methyl)amino]methyl]-2,3-dihydro-1~{H}-inden-1-yl]-~{N}-(4-chloranyl-3-fluoranyl-phenyl)ethanediamide

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / Crystal structure of HIV-1 gp120 complex with JP-III-048 / gp120

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