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TitleBack-Pocket Optimization of 2-Aminopyrimidine-Based Macrocycles Leads to Potent EPHA2/GAK Kinase Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 12534-12552, Year 2024
Publish dateOct 6, 2023 (structure data deposition date)
AuthorsGerninghaus, J. / Zhubi, R. / Kramer, A. / Karim, M. / Tran, D.H.N. / Joerger, A.C. / Schreiber, C. / Berger, L.M. / Berger, B.T. / Ehret, T.A.L. ...Gerninghaus, J. / Zhubi, R. / Kramer, A. / Karim, M. / Tran, D.H.N. / Joerger, A.C. / Schreiber, C. / Berger, L.M. / Berger, B.T. / Ehret, T.A.L. / Elson, L. / Lenz, C. / Saxena, K. / Muller, S. / Einav, S. / Knapp, S. / Hanke, T.
External linksJ. Med. Chem. / PubMed:39028937
MethodsX-ray diffraction
Resolution1.8 Å
Structure data

PDB-8qqy:
Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-WT3:
6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / EPHA2 / Ephrin type-A receptor 2 / Inhibitor / Macrocycle / Structural Genomics / Structural Genomics Consortium / SGC

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