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TitleDiscovery of tricyclic HIV-1 integrase-LEDGF/p75 allosteric inhibitors by intramolecular direct arylation reaction.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 64, Page 128664-128664, Year 2022
Publish dateDec 20, 2021 (structure data deposition date)
AuthorsTaoda, Y. / Akiyama, T. / Tomita, K. / Fujiwara-Kitamura, M. / Tamura, Y. / Kawasuji, T. / Matsuoka, E. / Akihisa, E. / Seki, T. / Yoshinaga, T.
External linksBioorg. Med. Chem. Lett. / PubMed:35272008
MethodsX-ray diffraction
Resolution1.85 Å
Structure data

PDB-7wce:
Crystal structure of HIV-1 integrase catalytic core domain in complex with (2S)-2-(tert-Butoxy)-2-(10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-(methylsulfonyl)-5,6-dihydrophenanthridin-3-yl)acetic acid
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-8Z3:
(2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus type 1 (new york-5 isolate)
KeywordsHYDROLASE / HIV-1 Integrase / VIRAL PROTEIN

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