2026-01-24_00000210|ligand|9PSU

IRAK4 in Complex with Compound 12; X-ray diffraction 2.43Å

Protein #1 304 residues (94% resolved)

Raw Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVM(TPO)(SEP)RIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Canonical Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Non polymer #2 A1CKS

InChI=1S/C27H29N9OS/c1-15(2)31-22-9-23(24-7-6-20-8-17(10-28)11-30-36(20)24)29-12-21(22)26-33-34-27(38-26)35-13-18-4-5-19(14-35)25(18)32-16(3)37/h6-9,11-12,15,18-19,25H,4-5,13-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25-

InChI=1S/C27H29N9OS/c1-15(2)31-22-9-23(24-7-6-20-8-17(10-28)11-30-36(20)24)29-12-21(22)26-33-34-27(38-26)35-13-18-4-5-19(14-35)25(18)32-16(3)37/h6-9,11-12,15,18-19,25H,4-5,13-14H2,1-3H3,(H,29,31)(H,32,37)/t18-,19+,25-

SMILES: CC(C)Nc1cc(ncc1c2nnc(s2)N3C[C@H]4CC[C@@H](C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N

CC(C)Nc1cc(ncc1c2nnc(s2)N3C[C@H]4CC[C@@H](C3)C4NC(=O)C)c5ccc6n5ncc(c6)C#N

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference