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TitleDiscovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
Journal, issue, pagesACS MED. CHEM. LETT., Vol. 3, Page 834-838, Year 2012
Publish dateJul 12, 2012 (structure data deposition date)
AuthorsZhao, H. / Dong, J. / Lafleur, K. / Nevado, C. / Caflisch, A.
External linksACS MED. CHEM. LETT. / PubMed:24900387
MethodsX-ray diffraction
Resolution1.699 Å
Structure data

PDB-4g2f:
Human EphA3 kinase domain in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.699 Å

Chemicals

ChemComp-C07:
1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / RECEPTOR TYROSINE KINASE / ATP Binding / Phosphorylation / Membrane / TRANSFERASE-TRANSFERASE INHIBITOR complex

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