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TitleHighly Optimized CNS Penetrant Inhibitors of EGFR Exon20 Insertion Mutations.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 3700-3748, Year 2025
Publish dateAug 1, 2024 (structure data deposition date)
AuthorsMcCoull, W. / Thomson, C. / Braybrooke, E. / Chan, C. / Colclough, N. / Cortes Gonzalez, M.A. / Cosulich, S. / Davies, N.L. / Floc'h, N. / Greenwood, R. ...McCoull, W. / Thomson, C. / Braybrooke, E. / Chan, C. / Colclough, N. / Cortes Gonzalez, M.A. / Cosulich, S. / Davies, N.L. / Floc'h, N. / Greenwood, R. / Hargreaves, D. / Huang, P. / Hunt, T.A. / Johnson, T. / Johnstrom, P. / Kettle, J.G. / Kondrashov, M. / Kostomiris, D.H. / Li, S. / Lister, A. / Martin, S. / McKerrecher, D. / McLean, N. / Nissink, J.W.M. / Orme, J.P. / Orwig, P. / Packer, M.J. / Pearson, S. / Qin, L. / Felisberto-Rodrigues, C. / Savoca, A. / Schou, M. / Stokes, S. / Swaih, A.M. / Talbot, S. / Tucker, M.J. / Ward, R.A. / Wadforth, E. / Wang, C. / Wilson, J. / Yang, Y.
External linksJ. Med. Chem. / PubMed:39869768
MethodsX-ray diffraction
Resolution1.901 - 2.45 Å
Structure data

PDB-9gc4:
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
Method: X-RAY DIFFRACTION / Resolution: 2.415 Å

PDB-9gc5:
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
Method: X-RAY DIFFRACTION / Resolution: 1.909 Å

PDB-9gc6:
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
Method: X-RAY DIFFRACTION / Resolution: 1.901 Å

PDB-9gdv:
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations
Method: X-RAY DIFFRACTION / Resolution: 2.218 Å

PDB-9hbo:
Highly optimized CNS penetrant inhibitors of EGFR Exon20 Insertion Mutations. Compound 51 bound to EGFRinsNPG [V948R]
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

PDB-1iz7:
Re-refinement of the structure of hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 AT 1.6 A resolution

ChemComp-HOH:
WATER

PDB-1iz8:
Re-refinement of the structure of hydrolytic haloalkane dehalogenase linb from sphingomonas paucimobilis UT26 with 1,3-propanediol, a product of debromidation of dibrompropane, at 2.0A resolution

ChemComp-SO4:
SULFATE ION

PDB-1iz9:
Crystal Structure of Malate Dehydrogenase from Thermus thermophilus HB8

ChemComp-Q6K:
~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide

PDB-1iuk:
The structure of native ID.343 from Thermus thermophilus

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / EGFR / Exon20 / NPG / Osimertinib / Tagrisso / inhibitor / kinase

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