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TitleAllosteric targeting of RIPK1: discovery of novel inhibitors via parallel virtual screening and structure-guided optimization.
Journal, issue, pagesRsc Med Chem, Vol. 16, Page 5341-5358, Year 2025
Publish dateJan 9, 2025 (structure data deposition date)
AuthorsVijayan, R.S.K. / Hamilton, M.M. / Pfaffinger, D.E. / Alvarez, F.G. / Reyna, N.J. / Bardenhagen, J.P. / Shepard, H. / Rodriguez, C. / Goodwani, S. / Lightfoot, Y. ...Vijayan, R.S.K. / Hamilton, M.M. / Pfaffinger, D.E. / Alvarez, F.G. / Reyna, N.J. / Bardenhagen, J.P. / Shepard, H. / Rodriguez, C. / Goodwani, S. / Lightfoot, Y. / Maskos, K. / Johannsson, S. / Kempf, G. / Xu, Q.A. / Neumann, L. / Jiang, Y. / Do, M.G. / Jones, P. / Lewis, R.T. / Ray, W.J. / Cross, J.B.
External linksRsc Med Chem / PubMed:40969564
MethodsX-ray diffraction
Resolution2.29 - 2.98 Å
Structure data

PDB-9hy8:
Crystal structure of an allosteric inhibitor bound to human RIPK1 kinase domain
Method: X-RAY DIFFRACTION / Resolution: 2.98 Å

PDB-9hy9:
Crystal structure of an allosteric inhibitor bound to human RIPK1 kinase domain
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

Chemicals

PDB-1ix7:
Aspartate Aminotransferase Active Site Mutant V39F maleate complex

ChemComp-IOD:
IODIDE ION

ChemComp-1HX:
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-5-cyano-1-methyl-1H-pyrrole-2-carboxamide

ChemComp-HOH:
WATER

PDB-1ix9:
Crystal Structure of the E. coli Manganase(III) superoxide dismutase mutant Y174F at 0.90 angstroms resolution.

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • homo sapiens (human)
KeywordsIMMUNE SYSTEM / RIPK1 / kinase / inhibitor / complex

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