2025-05-24_00000212|ligand|9NA3

IRAK4 in Complex with Compound 15; X-ray diffraction 2.10Å

Protein #1 304 residues (93% resolved)

Raw Sequence ...

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

Canonical Sequence ...

GAMVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS

Non polymer #2 A1BWX

InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26-,27+/m0/s1

InChI=1S/C27H31FN6O3/c1-25(2,36)23(28)16-31-24(35)19-15-30-21(22-4-3-18-11-17(13-29)14-32-34(18)22)12-20(19)33-26-5-8-27(37,9-6-26)10-7-26/h3-4,11-12,14-15,23,36-37H,5-10,16H2,1-2H3,(H,30,33)(H,31,35)/t23-,26-,27+/m0/s1

SMILES: CC(C)([C@@H](CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O

CC(C)([C@@H](CNC(=O)c1cnc(cc1NC23CCC(CC2)(CC3)O)c4ccc5n4ncc(c5)C#N)F)O

Biounit #1 monomer

Biounit #2 monomer

Reference