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Structure paper

TitleStructure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 4, Page 201-205, Year 2013
Publish dateDec 3, 2012 (structure data deposition date)
AuthorsSogabe, S. / Kawakita, Y. / Igaki, S. / Iwata, H. / Miki, H. / Cary, D.R. / Takagi, T. / Takagi, S. / Ohta, Y. / Ishikawa, T.
External linksAcs Med. Chem. Lett. / PubMed:24900643
MethodsX-ray diffraction
Resolution1.9 - 2.35 Å
Structure data

PDB-3w2o:
EGFR Kinase domain T790M/L858R Mutant with TAK-285
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-3w2p:
EGFR Kinase domain T790M/L858R mutant with compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3w2q:
EGFR kinase domain T790M/L858R mutant with HKI-272
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3w2r:
EGFR Kinase domain T790M/L858R mutant with compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3w2s:
EGFR kinase domain with compound4
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-03P:
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide

ChemComp-HOH:
WATER

ChemComp-W2P:
N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide

ChemComp-HKI:
N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide

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

ChemComp-W2R:
1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / ANTI-ONCOGENE / CELL CYCLE / DISEASE MUTATION / KINASE DOMAIN / RECEPTOR / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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