2025-05-24_00000213|ligand|9NA4

IRAK4 in Complex with Compound 18; X-ray diffraction 2.33Å

Protein #1 304 residues (94% resolved)

Raw Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQ(TPO)VM(TPO)(SEP)RIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Canonical Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Non polymer #2 A1BW1

InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1

InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-30-24(35)19-13-29-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)33-17-6-15(7-17)11-31-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,33)(H,30,35)(H,31,36)/t15-,17+,23-/m0/s1

SMILES: CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O

CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CC(C2)CNC(=O)OC)c3ccc4n3ncc(c4)C#N)F)O

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference