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TitleDiscovery of Selective and Noncovalent Diaminopyrimidine-Based Inhibitors of Epidermal Growth Factor Receptor Containing the T790M Resistance Mutation.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 10176-10191, Year 2014
Publish dateOct 8, 2014 (structure data deposition date)
AuthorsHanan, E.J. / Eigenbrot, C. / Bryan, M.C. / Burdick, D.J. / Chan, B.K. / Chen, Y. / Dotson, J. / Heald, R.A. / Jackson, P.S. / La, H. ...Hanan, E.J. / Eigenbrot, C. / Bryan, M.C. / Burdick, D.J. / Chan, B.K. / Chen, Y. / Dotson, J. / Heald, R.A. / Jackson, P.S. / La, H. / Lainchbury, M.D. / Malek, S. / Purkey, H.E. / Schaefer, G. / Schmidt, S. / Seward, E.M. / Sideris, S. / Tam, C. / Wang, S. / Yeap, S.K. / Yen, I. / Yin, J. / Yu, C. / Zilberleyb, I. / Heffron, T.P.
External linksJ. Med. Chem. / PubMed:25383627
MethodsX-ray diffraction
Resolution1.63 - 3.1 Å
Structure data

PDB-4rj3:
CDK2 with EGFR inhibitor compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-4rj4:
EGFR kinase (T790M/L858R) with inhibitor compound 6
Method: X-RAY DIFFRACTION / Resolution: 2.78 Å

PDB-4rj5:
EGFR kinase (T790M/L858R) with inhibitor compound 5
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

PDB-4rj6:
EGFR kinase (T790M/L858R) with inhibitor compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-4rj7:
EGFR kinase (T790M/L858R) with inhibitor compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-4rj8:
EGFR kinase (T790M/L858R) with inhibitor compound 8
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-ACT:
ACETATE ION

ChemComp-3QS:
1-cyclopentyl-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-6-amine

ChemComp-HOH:
WATER

ChemComp-3QW:
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

ChemComp-3QY:
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine

ChemComp-SO4:
SULFATE ION

ChemComp-3R0:
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]pyridin-6-amine

ChemComp-3R1:
2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein kinase / phosphotransfer catalyst / lysine acetylation / TRANSFERASE-TRANSFERASE INHIBITOR complex

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