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Structure paper

TitleDiscovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 9662-9677, Year 2022
Publish dateJun 7, 2022 (structure data deposition date)
AuthorsEno, M.S. / Brubaker, J.D. / Campbell, J.E. / De Savi, C. / Guzi, T.J. / Williams, B.D. / Wilson, D. / Wilson, K. / Brooijmans, N. / Kim, J. ...Eno, M.S. / Brubaker, J.D. / Campbell, J.E. / De Savi, C. / Guzi, T.J. / Williams, B.D. / Wilson, D. / Wilson, K. / Brooijmans, N. / Kim, J. / Ozen, A. / Perola, E. / Hsieh, J. / Brown, V. / Fetalvero, K. / Garner, A. / Zhang, Z. / Stevison, F. / Woessner, R. / Singh, J. / Timsit, Y. / Kinkema, C. / Medendorp, C. / Lee, C. / Albayya, F. / Zalutskaya, A. / Schalm, S. / Dineen, T.A.
External linksJ. Med. Chem. / PubMed:35838760
MethodsX-ray diffraction
Resolution2.17 - 2.4 Å
Structure data

PDB-8d73:
Crystal Structure of EGFR LRTM with compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.17 Å

PDB-8d76:
Crystal Structure of EGFR LRTM with compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-QCR:
(3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol

ChemComp-HOH:
WATER

ChemComp-QFO:
(3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / Protein Kinase / inhibitor / kinase domain / mutation

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