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TitleDiscovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 13, Page 972-980, Year 2022
Publish dateApr 13, 2022 (structure data deposition date)
AuthorsParcella, K. / Wang, T. / Eastman, K. / Zhang, Z. / Yin, Z. / Patel, M. / Tu, Y. / Zheng, B.Z. / Walker, M.A. / Saulnier, M.G. ...Parcella, K. / Wang, T. / Eastman, K. / Zhang, Z. / Yin, Z. / Patel, M. / Tu, Y. / Zheng, B.Z. / Walker, M.A. / Saulnier, M.G. / Frennesson, D. / Bowsher, M. / Gillis, E. / Peese, K. / Belema, M. / Cianci, C. / Dicker, I.B. / McAuliffe, B. / Ding, B. / Falk, P. / Simmermacher, J. / Parker, D.D. / Sivaprakasam, P. / Kish, K. / Lewis, H. / Hanumegowda, U. / Jenkins, S. / Kadow, J.F. / Krystal, M. / Meanwell, N.A. / Naidu, B.N.
External linksAcs Med. Chem. Lett. / PubMed:35707159
MethodsX-ray diffraction
Resolution1.8867 Å
Structure data

PDB-7uoq:
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID
Method: X-RAY DIFFRACTION / Resolution: 1.8867 Å

Chemicals

ChemComp-O20:
(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsTRANSFERASE / INTEGRASE / HYDROLASE

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