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Structure paper

TitleDiscovery of GDC-0077 (Inavolisib), a Highly Selective Inhibitor and Degrader of Mutant PI3K alpha.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 16589-16621, Year 2022
Publish dateOct 25, 2022 (structure data deposition date)
AuthorsHanan, E.J. / Braun, M.G. / Heald, R.A. / MacLeod, C. / Chan, C. / Clausen, S. / Edgar, K.A. / Eigenbrot, C. / Elliott, R. / Endres, N. ...Hanan, E.J. / Braun, M.G. / Heald, R.A. / MacLeod, C. / Chan, C. / Clausen, S. / Edgar, K.A. / Eigenbrot, C. / Elliott, R. / Endres, N. / Friedman, L.S. / Gogol, E. / Gu, X.H. / Thibodeau, R.H. / Jackson, P.S. / Kiefer, J.R. / Knight, J.D. / Nannini, M. / Narukulla, R. / Pace, A. / Pang, J. / Purkey, H.E. / Salphati, L. / Sampath, D. / Schmidt, S. / Sideris, S. / Song, K. / Sujatha-Bhaskar, S. / Ultsch, M. / Wallweber, H. / Xin, J. / Yeap, S. / Young, A. / Zhong, Y. / Staben, S.T.
External linksJ. Med. Chem. / PubMed:36455032
MethodsX-ray diffraction
Resolution1.989 - 2.68 Å
Structure data

PDB-8exl:
Crystal structure of PI3K-alpha in complex with taselisib
Method: X-RAY DIFFRACTION / Resolution: 1.989 Å

PDB-8exo:
Crystal structure of PI3K-alpha in complex with compound 19
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-8exu:
Crystal structure of PI3K-alpha in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-8exv:
Crystal structure of PI3K-alpha in complex with compound 32
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

Chemicals

ChemComp-799:
2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide / inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-X3W:
1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide

ChemComp-X3R:
(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide

ChemComp-X3N:
N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / PI3K / drug / inhibitor / cancer / oncology

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