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TitleInsight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 6643-6655, Year 2022
Publish dateAug 25, 2020 (structure data deposition date)
AuthorsLategahn, J. / Tumbrink, H.L. / Schultz-Fademrecht, C. / Heimsoeth, A. / Werr, L. / Niggenaber, J. / Keul, M. / Parmaksiz, F. / Baumann, M. / Menninger, S. ...Lategahn, J. / Tumbrink, H.L. / Schultz-Fademrecht, C. / Heimsoeth, A. / Werr, L. / Niggenaber, J. / Keul, M. / Parmaksiz, F. / Baumann, M. / Menninger, S. / Zent, E. / Landel, I. / Weisner, J. / Jeyakumar, K. / Heyden, L. / Russ, N. / Muller, F. / Lorenz, C. / Bragelmann, J. / Spille, I. / Grabe, T. / Muller, M.P. / Heuckmann, J.M. / Klebl, B.M. / Nussbaumer, P. / Sos, M.L. / Rauh, D.
External linksJ. Med. Chem. / PubMed:35486541
MethodsX-ray diffraction
Resolution2 - 2.5 Å
Structure data

PDB-7a6i:
Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7a6j:
Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7a6k:
Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7b85:
Crystal Structure of EGFR-WT in Complex with TAK-788
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-R1W:
~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide

ChemComp-HOH:
WATER

ChemComp-R2E:
1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-R28:
propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate / inhibitor*YM

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / EGFR / T790M/V948R / Exon20 / covalent / WT

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