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Structure paper

TitleStart Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 10272-10293, Year 2019
Publish dateJul 12, 2019 (structure data deposition date)
AuthorsEngelhardt, H. / Bose, D. / Petronczki, M. / Scharn, D. / Bader, G. / Baum, A. / Bergner, A. / Chong, E. / Dobel, S. / Egger, G. ...Engelhardt, H. / Bose, D. / Petronczki, M. / Scharn, D. / Bader, G. / Baum, A. / Bergner, A. / Chong, E. / Dobel, S. / Egger, G. / Engelhardt, C. / Ettmayer, P. / Fuchs, J.E. / Gerstberger, T. / Gonnella, N. / Grimm, A. / Grondal, E. / Haddad, N. / Hopfgartner, B. / Kousek, R. / Krawiec, M. / Kriz, M. / Lamarre, L. / Leung, J. / Mayer, M. / Patel, N.D. / Simov, B.P. / Reeves, J.T. / Schnitzer, R. / Schrenk, A. / Sharps, B. / Solca, F. / Stadtmuller, H. / Tan, Z. / Wunberg, T. / Zoephel, A. / McConnell, D.B.
External linksJ. Med. Chem. / PubMed:31689114
MethodsX-ray diffraction
Resolution2.67 - 3.25 Å
Structure data

PDB-6s9b:
EGFR-KINASE IN COMPLEX WITH COMPOUND 1
Method: X-RAY DIFFRACTION / Resolution: 3.25 Å

PDB-6s9c:
EGFR-KINASE IN COMPLEX WITH COMPOUND 5
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

PDB-6s9d:
EGFR-KINASE IN COMPLEX WITH COMPOUND 6
Method: X-RAY DIFFRACTION / Resolution: 2.67 Å

Chemicals

ChemComp-L1H:
3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide

ChemComp-L1K:
~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

ChemComp-L3Z:
8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / EGF RECEPTOR KINASE MUTANT T790M / L858R / Inhibitor

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