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Structure paper

TitleLinking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors.
Journal, issue, pagesCommun Chem, Vol. 7, Page 38-38, Year 2024
Publish dateJan 18, 2023 (structure data deposition date)
AuthorsWittlinger, F. / Ogboo, B.C. / Shevchenko, E. / Damghani, T. / Pham, C.D. / Schaeffner, I.K. / Oligny, B.T. / Chitnis, S.P. / Beyett, T.S. / Rasch, A. ...Wittlinger, F. / Ogboo, B.C. / Shevchenko, E. / Damghani, T. / Pham, C.D. / Schaeffner, I.K. / Oligny, B.T. / Chitnis, S.P. / Beyett, T.S. / Rasch, A. / Buckley, B. / Urul, D.A. / Shaurova, T. / May, E.W. / Schaefer, E.M. / Eck, M.J. / Hershberger, P.A. / Poso, A. / Laufer, S.A. / Heppner, D.E.
External linksCommun Chem / PubMed:38378740
MethodsX-ray diffraction
Resolution2.1 - 2.2 Å
Structure data

PDB-8fv3:
EGFR(T790M/V948R) in complex with compound 1 (LN4503)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8fv4:
EGFR(T790M/V948R) in complex with compound 2 (LN5993)
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-MG:
Unknown entry

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

ChemComp-YA6:
N-{(4P)-4-[(4P)-5-{3-[(8-fluoro-11-oxo-5,11-dihydro-10H-dibenzo[b,e][1,4]diazepin-10-yl)methyl]phenyl}-2-(methylsulfanyl)-1H-imidazol-4-yl]pyridin-2-yl}acetamide

ChemComp-HOH:
WATER

ChemComp-YAA:
N-{(3P)-3-[(4P)-4-(2-acetamidopyridin-4-yl)-2-(methylsulfanyl)-1H-imidazol-5-yl]phenyl}-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepine-9-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor

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