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Structure paper

TitleOptimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 84-96, Year 2013
Publish dateAug 10, 2012 (structure data deposition date)
AuthorsLafleur, K. / Dong, J. / Huang, D. / Caflisch, A. / Nevado, C.
External linksJ. Med. Chem. / PubMed:23253074
MethodsX-ray diffraction
Resolution1.898 - 2.195 Å
Structure data

PDB-4gk2:
Human EphA3 Kinase domain in complex with ligand 66
Method: X-RAY DIFFRACTION / Resolution: 2.195 Å

PDB-4gk3:
Human EphA3 Kinase domain in complex with ligand 87
Method: X-RAY DIFFRACTION / Resolution: 1.898 Å

PDB-4gk4:
Human EphA3 Kinase domain in complex with ligand 90
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-L66:
7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

ChemComp-HOH:
WATER

ChemComp-L87:
8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

ChemComp-L90:
8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / RECEPTOR TYROSINE KINASE / ATP-BINDING / PHOSPHORYLATION / MEMBRANE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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