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Structure paper

TitleOptimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4.
Journal, issue, pagesBioorg. Med. Chem., Vol. 26, Page 913-924, Year 2018
Publish dateNov 28, 2017 (structure data deposition date)
AuthorsDegorce, S.L. / Anjum, R. / Dillman, K.S. / Drew, L. / Groombridge, S.D. / Halsall, C.T. / Lenz, E.M. / Lindsay, N.A. / Mayo, M.F. / Pink, J.H. ...Degorce, S.L. / Anjum, R. / Dillman, K.S. / Drew, L. / Groombridge, S.D. / Halsall, C.T. / Lenz, E.M. / Lindsay, N.A. / Mayo, M.F. / Pink, J.H. / Robb, G.R. / Scott, J.S. / Stokes, S. / Xue, Y.
External linksBioorg. Med. Chem. / PubMed:29398441
MethodsX-ray diffraction
Resolution2.14 - 2.67 Å
Structure data

PDB-6f3d:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.38 Å

PDB-6f3e:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.67 Å

PDB-6f3g:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

PDB-6f3i:
IRAK4 IN COMPLEX WITH inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-CJT:
4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide

ChemComp-HOH:
WATER

ChemComp-CJQ:
2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide

ChemComp-CJN:
~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine

ChemComp-CKN:
(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / IRAK4 / kinase / inhibitor / cancer

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