2026-01-24_00000209|ligand|9PST

IRAK4 in Complex with Compound 5; X-ray diffraction 2.12Å

Protein #1 304 residues (94% resolved)

Raw Sequence ...

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

Canonical Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Non polymer #2 A1CKQ

InChI=1S/C26H28N8OS/c1-15(2)30-22-11-23(24-9-8-20-10-17(12-27)13-29-34(20)24)28-14-21(22)26-33-32-25(36-26)18-4-6-19(7-5-18)31-16(3)35/h8-11,13-15,18-19H,4-7H2,1-3H3,(H,28,30)(H,31,35)/t18-,19-

SMILES: CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N

CC(C)Nc1cc(ncc1c2nnc(s2)C3CCC(CC3)NC(=O)C)c4ccc5n4ncc(c5)C#N

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference