2024-06-22_00000235
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ligand
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8UCB
IRAK4 in complex with compound 8;
X-ray diffraction 1.85Å
Protein #1
307 residues (95% resolved)
Raw Sequence ...
ENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQ(TPO)VM(TPO)(SEP)RIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
Canonical Sequence ...
ENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
Non polymer #2
X1T
InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1
InChI=1S/C21H22F2N4O3/c1-2-30-18-9-19-24-14(8-13-6-7-29-12-13)10-27(19)11-17(18)26-21(28)16-5-3-4-15(25-16)20(22)23/h3-5,9-11,13,20H,2,6-8,12H2,1H3,(H,26,28)/t13-/m0/s1
SMILES: CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)C[C@H]4CCOC4
CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)C[C@H]4CCOC4
Biounit #1
monomer
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Biounit #2
monomer
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Biounit #3
monomer
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Biounit #4
monomer
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Model
Reference
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