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Structure paper

TitleDesign of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1370-1383, Year 2022
Publish dateMar 24, 2020 (structure data deposition date)
AuthorsWittlinger, F. / Heppner, D.E. / To, C. / Gunther, M. / Shin, B.H. / Rana, J.K. / Schmoker, A.M. / Beyett, T.S. / Berger, L.M. / Berger, B.T. ...Wittlinger, F. / Heppner, D.E. / To, C. / Gunther, M. / Shin, B.H. / Rana, J.K. / Schmoker, A.M. / Beyett, T.S. / Berger, L.M. / Berger, B.T. / Bauer, N. / Vasta, J.D. / Corona, C.R. / Robers, M.B. / Knapp, S. / Janne, P.A. / Eck, M.J. / Laufer, S.A.
External linksJ. Med. Chem. / PubMed:34668706
MethodsX-ray diffraction
Resolution1.76 - 2.4 Å
Structure data

PDB-6wa2:
Crystal structure of EGFR(T790M/V948R) in complex with LN3753
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6wak:
A crystal structure of EGFR(T790M/V948R) in complex with LN3754
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6wxn:
EGFR(T790M/V948R) in complex with LN3844
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

Chemicals

ChemComp-TOV:
N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ANP:
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / AMP-PNP, energy-carrying molecule analogue*YM

ChemComp-MG:
Unknown entry

ChemComp-TQA:
N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide

ChemComp-UEJ:
N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-6-fluoro-3-hydroxybenzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Drug discovery / Cancer / inhibitor / TRANSFERASE/TRANSFERASE inhibitor / TRANSFERASE-TRANSFERASE inhibitor complex

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