2025-05-24_00000214|ligand|9NA5

IRAK4 in Complex with Compound 24; X-ray diffraction 1.73Å

Protein #1 304 residues (96% resolved)

Raw Sequence ...

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

Canonical Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Non polymer #2 A1BWY

InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1

InChI=1S/C29H31F3N8O2/c1-29(2,42)26(30)15-35-27(41)22-14-34-24(25-8-7-21-9-17(11-33)12-37-40(21)25)10-23(22)38-20-5-3-18(4-6-20)19-13-36-39(16-19)28(31)32/h7-10,12-14,16,18,20,26,28,42H,3-6,15H2,1-2H3,(H,34,38)(H,35,41)/t18-,20+,26-/m0/s1

SMILES: CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O

CC(C)([C@@H](CNC(=O)c1cnc(cc1NC2CCC(CC2)c3cnn(c3)C(F)F)c4ccc5n4ncc(c5)C#N)F)O

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Biounit #4 monomer

Reference