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Structure paper

TitleStructure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195).
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 644-661, Year 2021
Publish dateSep 21, 2020 (structure data deposition date)
AuthorsCheng, H. / Orr, S.T.M. / Bailey, S. / Brooun, A. / Chen, P. / Deal, J.G. / Deng, Y.L. / Edwards, M.P. / Gallego, G.M. / Grodsky, N. ...Cheng, H. / Orr, S.T.M. / Bailey, S. / Brooun, A. / Chen, P. / Deal, J.G. / Deng, Y.L. / Edwards, M.P. / Gallego, G.M. / Grodsky, N. / Huang, B. / Jalaie, M. / Kaiser, S. / Kania, R.S. / Kephart, S.E. / Lafontaine, J. / Ornelas, M.A. / Pairish, M. / Planken, S. / Shen, H. / Sutton, S. / Zehnder, L. / Almaden, C.D. / Bagrodia, S. / Falk, M.D. / Gukasyan, H.J. / Ho, C. / Kang, X. / Kosa, R.E. / Liu, L. / Spilker, M.E. / Timofeevski, S. / Visswanathan, R. / Wang, Z. / Meng, F. / Ren, S. / Shao, L. / Xu, F. / Kath, J.C.
External linksJ. Med. Chem. / PubMed:33356246
MethodsX-ray diffraction
Resolution2.413 - 2.9 Å
Structure data

PDB-7k6m:
Crystal structure of PI3Kalpha selective Inhibitor PF-06843195
Method: X-RAY DIFFRACTION / Resolution: 2.413 Å

PDB-7k6n:
Crystal structure of PI3Kalpha selective Inhibitor 11-1575
Method: X-RAY DIFFRACTION / Resolution: 2.77 Å

PDB-7k6o:
Crystal structure of PI3Kalpha inhibitor 10-5429
Method: X-RAY DIFFRACTION / Resolution: 2.738 Å

PDB-7k71:
Crystal structure of PI3Kalpha inhibitor 4-0686
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-VXY:
2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChemComp-HOH:
WATER

ChemComp-VY4:
tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate

ChemComp-VY1:
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide

ChemComp-VYP:
2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Transferase / KINASE

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