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Structure paper

TitleInhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Journal, issue, pagesChem Sci, Vol. 10, Page 10789-10801, Year 2019
Publish dateOct 10, 2018 (structure data deposition date)
AuthorsLategahn, J. / Keul, M. / Klovekorn, P. / Tumbrink, H.L. / Niggenaber, J. / Muller, M.P. / Hodson, L. / Flasshoff, M. / Hardick, J. / Grabe, T. ...Lategahn, J. / Keul, M. / Klovekorn, P. / Tumbrink, H.L. / Niggenaber, J. / Muller, M.P. / Hodson, L. / Flasshoff, M. / Hardick, J. / Grabe, T. / Engel, J. / Schultz-Fademrecht, C. / Baumann, M. / Ketzer, J. / Muhlenberg, T. / Hiller, W. / Gunther, G. / Unger, A. / Muller, H. / Heimsoeth, A. / Golz, C. / Blank-Landeshammer, B. / Kollipara, L. / Zahedi, R.P. / Strohmann, C. / Hengstler, J.G. / van Otterlo, W.A.L. / Bauer, S. / Rauh, D.
External linksChem Sci / PubMed:31857889
MethodsX-ray diffraction
Resolution1.9 - 2.701 Å
Structure data

PDB-6hve:
Kinase domain of cSrc in complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6hvf:
Kinase domain of cSrc in complex with compound 29B
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6s89:
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g
Method: X-RAY DIFFRACTION / Resolution: 2.701 Å

PDB-6s8a:
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-GUW:
~{N}-[3-(4-methoxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]prop-2-enamide

ChemComp-HOH:
WATER

ChemComp-GUT:
~{N}-[3-[3-ethyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxidanylidene-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-L0Q:
~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

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

ChemComp-L0N:
~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

Source
  • gallus gallus (chicken)
  • homo sapiens (human)
KeywordsTRANSFERASE / Kinase inhibitor covalent inhibitor / Kinase inhibitor / covalent inhibitor / EGFR / T790M/C797S / covalent Pyrrolopyrimide

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