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TitleStructure-based amelioration of PXR transactivation in a novel series of macrocyclic allosteric inhibitors of HIV-1 integrase.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127531-127531, Year 2020
Publish dateJul 8, 2020 (structure data deposition date)
AuthorsSivaprakasam, P. / Wang, Z. / Meanwell, N.A. / Khan, J.A. / Langley, D.R. / Johnson, S.R. / Li, G. / Pendri, A. / Connolly, T.P. / Gao, M. ...Sivaprakasam, P. / Wang, Z. / Meanwell, N.A. / Khan, J.A. / Langley, D.R. / Johnson, S.R. / Li, G. / Pendri, A. / Connolly, T.P. / Gao, M. / Camac, D.M. / Klakouski, C. / Zvyaga, T. / Cianci, C. / McAuliffe, B. / Ding, B. / Discotto, L. / Krystal, M.R. / Jenkins, S. / Peese, K.M. / Narasimhulu Naidu, B.
External linksBioorg. Med. Chem. Lett. / PubMed:32890685
MethodsX-ray diffraction
Resolution2.27 Å
Structure data

PDB-6xp9:
STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC co-activator peptide IN COMPLEX WITH (S,S)-1
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

Chemicals

ChemComp-QCG:
(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / NUCLEAR RECEPTOR / MULTIPLE BINDING MODES / XENOBIOTIC / PROMISCUOUS / LIGAND / NUCLEAR HORMONE RECEPTOR

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