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TitleDiscovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 10619-10630, Year 2025
Publish dateFeb 11, 2025 (structure data deposition date)
AuthorsAmmann, S.E. / Cottell, J.J. / Wright, N.E. / Warr, M.R. / Snyder, C.A. / Bacon, E.M. / Brizgys, G. / Chin, E. / Chou, C. / Conway, A. ...Ammann, S.E. / Cottell, J.J. / Wright, N.E. / Warr, M.R. / Snyder, C.A. / Bacon, E.M. / Brizgys, G. / Chin, E. / Chou, C. / Conway, A. / Dick, R.A. / Ferrao, R.D. / Garrison, K.L. / Hammond, A. / Lansdon, E.B. / Link, J.O. / Mukherjee, P.K. / Murray, B.P. / Mwangi, J. / Ndukwe, M.S. / Park, G.Y. / Serone, A.P. / Suekawa-Pirrone, K. / Yang, Z.Y. / Zipfel, S.M. / Taylor, J.G.
External linksJ. Med. Chem. / PubMed:40375634
MethodsX-ray diffraction
Resolution1.73 - 2.33 Å
Structure data

PDB-9na2:
IRAK4 in Complex with Compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-9na3:
IRAK4 in Complex with Compound 15
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-9na4:
IRAK4 in Complex with Compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-9na5:
IRAK4 in Complex with Compound 24
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-9na6:
IRAK4 in Complex with Compound 34
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

Chemicals

PDB-1bw0:
CRYSTAL STRUCTURE OF TYROSINE AMINOTRANSFERASE FROM TRYPANOSOMA CRUZI

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-HOH:
WATER

PDB-1bwx:
THE SOLUTION STRUCTURE OF HUMAN PARATHYROID HORMONE FRAGMENT 1-39, NMR, 10 STRUCTURES

PDB-1bw1:
Unknown entry

PDB-1bwy:
NMR STUDY OF BOVINE HEART FATTY ACID BINDING PROTEIN

ChemComp-SO4:
SULFATE ION

PDB-1bwz:
DIAMINOPIMELATE EPIMERASE FROM HEMOPHILUS INFLUENZAE

Source
  • homo sapiens (human)
KeywordsIMMUNE SYSTEM / TRANSFERASE/INHIBITOR / Kinase / Phosphorylated / Signaling Protein / Inhibitor Complex / TRANSFERASE-INHIBITOR complex

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