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TitleScaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 67, Page 116833-116833, Year 2022
Publish dateFeb 24, 2022 (structure data deposition date)
AuthorsParcella, K. / Patel, M. / Tu, Y. / Eastman, K. / Peese, K. / Gillis, E. / Belema, M. / Dicker, I.B. / McAuliffe, B. / Ding, B. ...Parcella, K. / Patel, M. / Tu, Y. / Eastman, K. / Peese, K. / Gillis, E. / Belema, M. / Dicker, I.B. / McAuliffe, B. / Ding, B. / Falk, P. / Simmermacher, J. / Parker, D.D. / Sivaprakasam, P. / Khan, J.A. / Kish, K. / Lewis, H. / Hanumegowda, U. / Jenkins, S. / Kadow, J.F. / Krystal, M. / Meanwell, N.A. / Naidu, B.N.
External linksBioorg. Med. Chem. / PubMed:35605346
MethodsX-ray diffraction
Resolution1.839 Å
Structure data

PDB-7u2u:
CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID
Method: X-RAY DIFFRACTION / Resolution: 1.839 Å

Chemicals

ChemComp-KZD:
(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • human immunodeficiency virus 1
KeywordsDNA BINDING PROTEIN / viral protein / INTEGRASE

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