3mop

The ternary Death Domain complex of MyD88, IRAK4, and IRAK2

Method: X-RAY DIFFRACTION D_max: 125.8 Å Quality: GOOD

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Myeloid differentiation primary response protein MyD88

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 14 PDB declaration: tetradecameric（14） Consistent with protein copy count	Chain A； UniProt 20–117 Chain B； UniProt 20–117 Chain C； UniProt 20–117 Chain D； UniProt 20–117 Chain E； UniProt 20–117 Chain F； UniProt 20–117	Fragment：death domain residues 20-117	Interleukin-1 receptor-associated kinase 4 × 4 （Q9NWZ3） Interleukin-1 receptor-associated kinase-like 2 × 4 （O43187）	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100-250 mM MgCl2, 8-15 % ethanol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.40 Å R-free 0.261

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 3MOP	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2JS7 Solution NMR structure of human myeloid differentiation primary response (MyD88). Northeast Structural Genomics target HR2869A Deposited 2007-06-29	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 146–296（151 aa） Fragment：C-Terminal TIR domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 5；303 K；Pressure ambient NMR sample composition 0.8 mM [U-5% 13C; U-100% 15N] protein, 10 mM DTT, 40 mM ammonium acetate, 5 % acetonitrile, 95% H2O/5% D2O \| 95% H2O/5% D2O NMR sample composition 0.8 mM [U-100% 13C; U-100% 15N] protein, 10 mM DTT, 40 mM ammonium acetate, 5 % acetonitrile, 100% D2O \| 100% D2O NMR sample composition 0.8 mM [U-100% 13C; U-100% 15N] protein, 10 mM DTT, 40 mM ammonium acetate, 5 % acetonitrile, 95% H2O/5% D2O \| 95% H2O/5% D2O	Resolution not provided
2Z5V Solution structure of the TIR domain of human MyD88 Deposited 2007-07-19	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 148–296（149 aa） Fragment：MyD88 TIR domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions 298 K；Pressure 1	Resolution not provided
4DOM Crystal Structure of the TIR-domain of Human Myeloid Differentiation Primary Response protein (MyD88) Deposited 2012-02-09	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 157–296（140 aa） Fragment：TIR domain, UNP residues 157-296	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；30% PEG 8000, 0.1M Immidazole pH 8.0, 0.2M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 1.80 Å R-free 0.216
4EO7 Crystal structure of the TIR domain of human myeloid differentiation primary response protein 88. Deposited 2012-04-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 157–296（140 aa） Fragment：TIR domain, UNP residues 157-296	Non-standard monomer：Yes (specific site not provided by mmCIF)	MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；277 K；25% PEG 3350, 0.1M BIS-TRIS pH 6.5,0.2M NaCl, VAPOR DIFFUSION, temperature 277K	Resolution 1.45 Å R-free 0.208
7BEQ MicroED structure of the MyD88 TIR domain higher-order assembly Deposited 2020-12-24	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 155–296（142 aa）	Not recorded	No recorded non-water small molecule	ELECTRON CRYSTALLOGRAPHY cryo-EM buffer pH 7.5 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.00 Å R-free 0.280
7BER SFX structure of the MyD88 TIR domain higher-order assembly (solved, rebuilt and refined using an identical protocol to the MicroED structure of the MyD88 TIR domain higher-order assembly) Deposited 2020-12-24	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 155–296（142 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions BATCH MODE；310 K；MAL TIR (0.5-3 mM) incubated with MyD88 TIR (60-100 mM) in 10 mM HEPES pH 7.5-8, 150 mM NaCl at 310K	Resolution 2.30 Å R-free 0.281
7L6W SFX structure of the MyD88 TIR domain higher-order assembly Deposited 2020-12-24	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 159–296（138 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions BATCH MODE；310 K；MAL TIR (0.5-3 micromolar) was incubated with MyD88 TIR domain (60-100 micromolar) in 10 millimolar HEPES at pH 7.5-8, 150 millimolar NaCl at 298-310K.	Resolution 2.30 Å R-free 0.288
8S78 MicroED Structure of TLR2 TIR domain-induced MyD88 TIR domain higher-order assembly Deposited 2024-02-29	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–296（143 aa）	Not recorded	No recorded non-water small molecule	ELECTRON CRYSTALLOGRAPHY cryo-EM buffer pH 7.5；TLR2 TIR protein, 10 mM HEPES pH 7.5, 150 mM NaCl cryo-EM vitrification conditions Cryogen ETHANE	Resolution 2.85 Å R-free 0.267
8W8M Cryo-EM structure of helical filament of MyD88 TIR Deposited 2023-09-04	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 102 PDB declaration: 102-meric	Chain 1A 153–296（144 aa） Chain 1B 153–296（144 aa） Chain 1C 153–296（144 aa） Chain 1D 153–296（144 aa） Chain 1E 153–296（144 aa） Chain 1F 153–296（144 aa） Chain 2A 153–296（144 aa） Chain 2B 153–296（144 aa） Chain 2C 153–296（144 aa） Chain 2D 153–296（144 aa） Chain 2E 153–296（144 aa） Chain 2F 153–296（144 aa） Chain 3A 153–296（144 aa） Chain 3B 153–296（144 aa） Chain 3C 153–296（144 aa） Chain 3D 153–296（144 aa） Chain 3E 153–296（144 aa） Chain 3F 153–296（144 aa） Chain A1 153–296（144 aa） Chain A2 153–296（144 aa） Chain A3 153–296（144 aa） Chain B1 153–296（144 aa） Chain B2 153–296（144 aa） Chain B3 153–296（144 aa） Chain C1 153–296（144 aa） Chain C2 153–296（144 aa） Chain C3 153–296（144 aa） Chain D1 153–296（144 aa） Chain D2 153–296（144 aa） Chain D3 153–296（144 aa） Chain E1 153–296（144 aa） Chain E2 153–296（144 aa） Chain E3 153–296（144 aa） Chain F1 153–296（144 aa） Chain F2 153–296（144 aa） Chain F3 153–296（144 aa） Chain G1 153–296（144 aa） Chain G2 153–296（144 aa） Chain G3 153–296（144 aa） Chain H1 153–296（144 aa） Chain H2 153–296（144 aa） Chain H3 153–296（144 aa） Chain I1 153–296（144 aa） Chain I2 153–296（144 aa） Chain I3 153–296（144 aa） Chain J1 153–296（144 aa） Chain J2 153–296（144 aa） Chain J3 153–296（144 aa） Chain K1 153–296（144 aa） Chain K2 153–296（144 aa） Chain K3 153–296（144 aa） Chain L1 153–296（144 aa） Chain L2 153–296（144 aa） Chain L3 153–296（144 aa） Chain M1 153–296（144 aa） Chain M2 153–296（144 aa） Chain M3 153–296（144 aa） Chain N1 153–296（144 aa） Chain N2 153–296（144 aa） Chain N3 153–296（144 aa） Chain O1 153–296（144 aa） Chain O2 153–296（144 aa） Chain O3 153–296（144 aa） Chain P1 153–296（144 aa） Chain P2 153–296（144 aa） Chain P3 153–296（144 aa） Chain Q1 153–296（144 aa） Chain Q2 153–296（144 aa） Chain Q3 153–296（144 aa） Chain R1 153–296（144 aa） Chain R2 153–296（144 aa） Chain R3 153–296（144 aa） Chain S1 153–296（144 aa） Chain S2 153–296（144 aa） Chain S3 153–296（144 aa） Chain T1 153–296（144 aa） Chain T2 153–296（144 aa） Chain T3 153–296（144 aa） Chain U1 153–296（144 aa） Chain U2 153–296（144 aa） Chain U3 153–296（144 aa） Chain V1 153–296（144 aa） Chain V2 153–296（144 aa） Chain V3 153–296（144 aa） Chain W1 153–296（144 aa） Chain W2 153–296（144 aa） Chain W3 153–296（144 aa） Chain X1 153–296（144 aa） Chain X2 153–296（144 aa） Chain X3 153–296（144 aa） Chain Y1 153–296（144 aa） Chain Y2 153–296（144 aa） Chain Y3 153–296（144 aa） Chain YD 153–296（144 aa） Chain YE 153–296（144 aa） Chain YF 153–296（144 aa） Chain Z1 153–296（144 aa） Chain Z2 153–296（144 aa） Chain Z3 153–296（144 aa） Chain ZD 153–296（144 aa） Chain ZE 153–296（144 aa） Chain ZF 153–296（144 aa）	Not recorded	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 7 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.28 Å
8YYM Cryo-EM structure of cylindrical fiber of MyD88 TIR Deposited 2024-04-04	Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 104 PDB declaration: 104-meric	Chain A 153–296（144 aa） Chain AA 153–296（144 aa） Chain AB 153–296（144 aa） Chain AC 153–296（144 aa） Chain B 153–296（144 aa） Chain BA 153–296（144 aa） Chain BB 153–296（144 aa） Chain BC 153–296（144 aa） Chain C 153–296（144 aa） Chain CA 153–296（144 aa） Chain CB 153–296（144 aa） Chain CC 153–296（144 aa） Chain D 153–296（144 aa） Chain DA 153–296（144 aa） Chain DB 153–296（144 aa） Chain DC 153–296（144 aa） Chain E 153–296（144 aa） Chain EA 153–296（144 aa） Chain EB 153–296（144 aa） Chain EC 153–296（144 aa） Chain F 153–296（144 aa） Chain FA 153–296（144 aa） Chain FB 153–296（144 aa） Chain FC 153–296（144 aa） Chain G 153–296（144 aa） Chain GA 153–296（144 aa） Chain GB 153–296（144 aa） Chain GC 153–296（144 aa） Chain H 153–296（144 aa） Chain HA 153–296（144 aa） Chain HB 153–296（144 aa） Chain HC 153–296（144 aa） Chain I 153–296（144 aa） Chain IA 153–296（144 aa） Chain IB 153–296（144 aa） Chain IC 153–296（144 aa） Chain J 153–296（144 aa） Chain JA 153–296（144 aa） Chain JB 153–296（144 aa） Chain JC 153–296（144 aa） Chain K 153–296（144 aa） Chain KA 153–296（144 aa） Chain KB 153–296（144 aa） Chain KC 153–296（144 aa） Chain L 153–296（144 aa） Chain LA 153–296（144 aa） Chain LB 153–296（144 aa） Chain LC 153–296（144 aa） Chain M 153–296（144 aa） Chain MA 153–296（144 aa） Chain MB 153–296（144 aa） Chain MC 153–296（144 aa） Chain N 153–296（144 aa） Chain NA 153–296（144 aa） Chain NB 153–296（144 aa） Chain NC 153–296（144 aa） Chain O 153–296（144 aa） Chain OA 153–296（144 aa） Chain OB 153–296（144 aa） Chain OC 153–296（144 aa） Chain P 153–296（144 aa） Chain PA 153–296（144 aa） Chain PB 153–296（144 aa） Chain PC 153–296（144 aa） Chain Q 153–296（144 aa） Chain QA 153–296（144 aa） Chain QB 153–296（144 aa） Chain QC 153–296（144 aa） Chain R 153–296（144 aa） Chain RA 153–296（144 aa） Chain RB 153–296（144 aa） Chain RC 153–296（144 aa） Chain S 153–296（144 aa） Chain SA 153–296（144 aa） Chain SB 153–296（144 aa） Chain SC 153–296（144 aa） Chain T 153–296（144 aa） Chain TA 153–296（144 aa） Chain TB 153–296（144 aa） Chain TC 153–296（144 aa） Chain U 153–296（144 aa） Chain UA 153–296（144 aa） Chain UB 153–296（144 aa） Chain UC 153–296（144 aa） Chain V 153–296（144 aa） Chain VA 153–296（144 aa） Chain VB 153–296（144 aa） Chain VC 153–296（144 aa） Chain W 153–296（144 aa） Chain WA 153–296（144 aa） Chain WB 153–296（144 aa） Chain WC 153–296（144 aa） Chain X 153–296（144 aa） Chain XA 153–296（144 aa） Chain XB 153–296（144 aa） Chain XC 153–296（144 aa） Chain Y 153–296（144 aa） Chain YA 153–296（144 aa） Chain YB 153–296（144 aa） Chain YC 153–296（144 aa） Chain Z 153–296（144 aa） Chain ZA 153–296（144 aa） Chain ZB 153–296（144 aa） Chain ZC 153–296（144 aa）	Not recorded	No recorded non-water small molecule	ELECTRON MICROSCOPY cryo-EM buffer pH 7 cryo-EM vitrification conditions Cryogen ETHANE	Resolution 3.30 Å
9HFV MyD88 peptide_2 bound to SPOP MATH domain Deposited 2024-11-18	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 127–146（20 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；10% w/v PEG 20,000, 20% v/v PEG MME 550, 0.03 M magnesium chloride, 0.03 M calcium chloride, 0.1 M MOPS/HEPES-Na pH 7.5	Resolution 1.45 Å R-free 0.214
9HGH MyD88 peptide_1 bound to SPOP MATH domain Deposited 2024-11-19	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain B 125–141（17 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03 M diethyleneglycol, 0.03 M triethyleneglycol, 0.03 M tetraethyleneglycol, 0.03 M pentaethyleneglycol, 0.1 M bicine/Trizma base pH 8.5	Resolution 1.90 Å R-free 0.232

12 other PDB entries and 12 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	MYD88_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 2–99； UniProt 20–117 Author chain B； PDBConstruct 2–99； UniProt 20–117 Author chain C； PDBConstruct 2–99； UniProt 20–117 Author chain D； PDBConstruct 2–99； UniProt 20–117 Author chain E； PDBConstruct 2–99； UniProt 20–117 Author chain F； PDBConstruct 2–99； UniProt 20–117

Interleukin-1 receptor-associated kinase 4

Homo sapiens

UniProt Q9NWZ3

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 14 PDB declaration: tetradecameric（14） Consistent with protein copy count	Chain G； UniProt 4–106 Chain H； UniProt 4–106 Chain I； UniProt 4–106 Chain J； UniProt 4–106	Fragment：death domain residues 4-106	Myeloid differentiation primary response protein MyD88 × 6 （Q99836） Interleukin-1 receptor-associated kinase-like 2 × 4 （O43187）	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100-250 mM MgCl2, 8-15 % ethanol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.40 Å R-free 0.261

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 3MOP	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
2NRU Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9, EVAPORATION, temperature 293K	Resolution 2.00 Å R-free 0.299
2NRU Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9, EVAPORATION, temperature 293K	Resolution 2.00 Å R-free 0.299
2NRU Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9, EVAPORATION, temperature 293K	Resolution 2.00 Å R-free 0.299
2NRU Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	T12 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9, EVAPORATION, temperature 293K	Resolution 2.00 Å R-free 0.299
2NRY Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.15 Å R-free 0.261
2NRY Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.15 Å R-free 0.261
2NRY Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.15 Å R-free 0.261
2NRY Crystal structure of IRAK-4 Deposited 2006-11-02	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：Protein kinase	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.15 Å R-free 0.261
2O8Y Apo IRAK4 Kinase Domain Deposited 2006-12-12	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 163–460（298 aa） Fragment：IRAK4 kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1 uL protein(14.5 mg/mL in 50 mM Tris-HCl pH 7.6, 250 mM NaCl, 250 mM TCEP, and 100 mM EDTA supplemented with 2 mM ADP and 4 mM MgCl2 prior to crystallization) and 1 uL of reservoir solution (100 mM HEPES pH 7.5, 20-25% PEG 3350, 200 mM ammonium sulfate), VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.289
2O8Y Apo IRAK4 Kinase Domain Deposited 2006-12-12	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 163–460（298 aa） Fragment：IRAK4 kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；1 uL protein(14.5 mg/mL in 50 mM Tris-HCl pH 7.6, 250 mM NaCl, 250 mM TCEP, and 100 mM EDTA supplemented with 2 mM ADP and 4 mM MgCl2 prior to crystallization) and 1 uL of reservoir solution (100 mM HEPES pH 7.5, 20-25% PEG 3350, 200 mM ammonium sulfate), VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.289
2OIB Crystal structure of IRAK4 kinase domain apo form Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.270
2OIB Crystal structure of IRAK4 kinase domain apo form Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.270
2OIB Crystal structure of IRAK4 kinase domain apo form Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.270
2OIB Crystal structure of IRAK4 kinase domain apo form Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.270
2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.278
2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.278
2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.278
2OIC Crystal structure of IRAK4 kinase domain complexed with staurosporine Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	STU STAUROSPORINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.40 Å R-free 0.278
2OID Crystal structure of IRAK4 kinase domain complexed with AMPPNP Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.295
2OID Crystal structure of IRAK4 kinase domain complexed with AMPPNP Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.295
2OID Crystal structure of IRAK4 kinase domain complexed with AMPPNP Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.295
2OID Crystal structure of IRAK4 kinase domain complexed with AMPPNP Deposited 2007-01-10	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.3M sodium malonate, 0.1M sodium acetate, 0.01M DTT, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.30 Å R-free 0.295
4RMZ Crystal Structure of IRAK-4 Deposited 2014-10-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	T20 3-nitro-N-{1-phenyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzimidazol-2-yl}benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.20 Å R-free 0.296
4RMZ Crystal Structure of IRAK-4 Deposited 2014-10-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	T20 3-nitro-N-{1-phenyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzimidazol-2-yl}benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 6.4；293 K；2.6 - 2.9 M ammonium sulfate, PH 6.4-7.9 , EVAPORATION, temperature 293K	Resolution 2.20 Å R-free 0.296
4U97 Crystal Structure of Asymmetric IRAK4 Dimer Deposited 2014-08-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 154–460（307 aa） Chain B 154–460（307 aa）	Mutation：D311N Mutation：D311N	STU STAUROSPORINE × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；289 K；Set up at 10 mg/mL with staurosporine at a 2:1 molar ratio. Mixed with equal volumes 1.6-1.9 M ammonium sulfate, 100 mM Hepes-NaOH at pH7.	Resolution 2.65 Å R-free 0.251
4U9A Sulphur Anomalous Crystal Structure of Asymmetric IRAK4 Dimer Deposited 2014-08-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 154–460（307 aa） Chain B 154–460（307 aa）	Mutation：D311N Mutation：D311N	STU STAUROSPORINE × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；10 mg/ml IRAK4 mixed with staurosproine at a 2:1 molar excess. Protein solution mixed 1:1 with 1.6-1.9 M ammonium sulfate, 100 mM Hepes-NaOH at pH7.	Resolution 2.80 Å R-free 0.240
4XS2 Irak4-inhibitor co-structure Deposited 2015-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	42P (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.73 Å R-free 0.285
4XS2 Irak4-inhibitor co-structure Deposited 2015-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	42P (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.73 Å R-free 0.285
4XS2 Irak4-inhibitor co-structure Deposited 2015-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	42P (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.73 Å R-free 0.285
4XS2 Irak4-inhibitor co-structure Deposited 2015-01-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	42P (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate pH 7.4, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.73 Å R-free 0.285
4Y73 Crystal structure of IRAK4 kinase domain with inhibitor Deposited 2015-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	XPY 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；291 K；0.03 M hexammine cobalt (III) chloride 0.2 M sodium acetate 0.05 w/v pluronic F-68 1.9 M sodium malonate pH 6.4	Resolution 2.14 Å R-free 0.217
4Y73 Crystal structure of IRAK4 kinase domain with inhibitor Deposited 2015-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	XPY 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；291 K；0.03 M hexammine cobalt (III) chloride 0.2 M sodium acetate 0.05 w/v pluronic F-68 1.9 M sodium malonate pH 6.4	Resolution 2.14 Å R-free 0.217
4Y73 Crystal structure of IRAK4 kinase domain with inhibitor Deposited 2015-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	XPY 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；291 K；0.03 M hexammine cobalt (III) chloride 0.2 M sodium acetate 0.05 w/v pluronic F-68 1.9 M sodium malonate pH 6.4	Resolution 2.14 Å R-free 0.217
4Y73 Crystal structure of IRAK4 kinase domain with inhibitor Deposited 2015-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	XPY 5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；291 K；0.03 M hexammine cobalt (III) chloride 0.2 M sodium acetate 0.05 w/v pluronic F-68 1.9 M sodium malonate pH 6.4	Resolution 2.14 Å R-free 0.217
4YO6 Irak4-inhibitor co-structure Deposited 2015-03-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GD N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.32 Å R-free 0.225
4YO6 Irak4-inhibitor co-structure Deposited 2015-03-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GD N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.32 Å R-free 0.225
4YO6 Irak4-inhibitor co-structure Deposited 2015-03-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GD N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.32 Å R-free 0.225
4YO6 Irak4-inhibitor co-structure Deposited 2015-03-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GD N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.32 Å R-free 0.225
4YP8 Irak4-inhibitor co-structure Deposited 2015-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GF N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.64 Å R-free 0.219
4YP8 Irak4-inhibitor co-structure Deposited 2015-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GF N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.64 Å R-free 0.219
4YP8 Irak4-inhibitor co-structure Deposited 2015-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GF N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.64 Å R-free 0.219
4YP8 Irak4-inhibitor co-structure Deposited 2015-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4GF N-{1-(4-cyclopropyl-2-fluorophenyl)-3-[1-(propan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.64 Å R-free 0.219
4ZTL Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S1 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.39 Å R-free 0.251
4ZTL Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S1 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.39 Å R-free 0.251
4ZTL Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S1 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.39 Å R-free 0.251
4ZTL Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S1 (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.39 Å R-free 0.251
4ZTM Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.66 Å R-free 0.226
4ZTM Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.66 Å R-free 0.226
4ZTM Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.66 Å R-free 0.226
4ZTM Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S2 5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.66 Å R-free 0.226
4ZTN Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S3 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.23 Å R-free 0.224
4ZTN Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S3 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.23 Å R-free 0.224
4ZTN Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S3 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.23 Å R-free 0.224
4ZTN Irak4-inhibitor co-structure Deposited 2015-05-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	4S3 5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.23 Å R-free 0.224
5K72 IRAK4 in complex with Compound 21 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 6QY ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 M ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.22 Å R-free 0.225
5K72 IRAK4 in complex with Compound 21 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 3 6QY ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 M ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.22 Å R-free 0.225
5K72 IRAK4 in complex with Compound 21 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QY ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 M ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.22 Å R-free 0.225
5K72 IRAK4 in complex with Compound 21 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QY ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 M ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.22 Å R-free 0.225
5K75 IRAK4 in complex with Compound 1 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QX ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.03 Å R-free 0.253
5K75 IRAK4 in complex with Compound 1 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QX ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.03 Å R-free 0.253
5K75 IRAK4 in complex with Compound 1 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QX ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.03 Å R-free 0.253
5K75 IRAK4 in complex with Compound 1 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QX ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；2.5 ammonium sulfate, 0.1 M Hepes pH 7.2	Resolution 2.03 Å R-free 0.253
5K76 IRAK4 in complex with Compound 28 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6R1 ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.74 Å R-free 0.246
5K76 IRAK4 in complex with Compound 28 Deposited 2016-05-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6R1 ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.74 Å R-free 0.246
5K7G IRAK4 in complex with AZ3862 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 6R0 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.23 Å R-free 0.227
5K7G IRAK4 in complex with AZ3862 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 6R0 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.23 Å R-free 0.227
5K7G IRAK4 in complex with AZ3862 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6R0 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.23 Å R-free 0.227
5K7G IRAK4 in complex with AZ3862 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 6R0 (3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.23 Å R-free 0.227
5K7I IRAK4 in complex with AZ3864 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QZ (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.31 Å R-free 0.257
5K7I IRAK4 in complex with AZ3864 Deposited 2016-05-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	6QZ (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.2；293 K；2.5 M ammonium sulfate, 0.1 M Hepes	Resolution 2.31 Å R-free 0.257
5KX7 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.80 Å R-free 0.250
5KX7 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	6YD ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.80 Å R-free 0.250
5KX8 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	6YE ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.67 Å R-free 0.233
5KX8 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	6YE ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.67 Å R-free 0.233
5KX8 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	6YE ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.67 Å R-free 0.233
5KX8 Irak4-inhibitor co-structure Deposited 2016-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain (UNP residues 160-460)	Non-standard monomer：Yes (specific site not provided by mmCIF)	6YE ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate, 0.2 M Sodium Acetate, 25 mM Hexamminecobalt(III)chloride, 0.05%w/v Pluronic-F-68	Resolution 2.67 Å R-free 0.233
5T1S Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76Q 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.30 Å R-free 0.223
5T1S Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76Q 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.30 Å R-free 0.223
5T1S Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76Q 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.30 Å R-free 0.223
5T1S Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76Q 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.30 Å R-free 0.223
5T1T Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76P ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.34 Å R-free 0.228
5T1T Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76P ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.34 Å R-free 0.228
5T1T Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76P ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.34 Å R-free 0.228
5T1T Irak4 kinase - compound 1 co-structure Deposited 2016-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	76P ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.4；289 K；1.80 to 2.0 M Sodium Malonate 0.2 M Sodium Acetate 25 mM Hexamminecobalt(III)chloride 0.05%w/v Pluronic-F-68	Resolution 2.34 Å R-free 0.228
5UIQ Crystal structure of IRAK4 in complex with compound 9 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BV 2-[(propan-2-yl)oxy]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.226
5UIQ Crystal structure of IRAK4 in complex with compound 9 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BV 2-[(propan-2-yl)oxy]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.226
5UIQ Crystal structure of IRAK4 in complex with compound 9 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BV 2-[(propan-2-yl)oxy]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.226
5UIQ Crystal structure of IRAK4 in complex with compound 9 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BV 2-[(propan-2-yl)oxy]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.226
5UIR Crystal structure of IRAK4 in complex with compound 11 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BY 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.277
5UIR Crystal structure of IRAK4 in complex with compound 11 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8BY 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8M Ammonium Citrate, pH 7.0	Resolution 2.64 Å R-free 0.277
5UIS Crystal structure of IRAK4 in complex with compound 12 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8C1 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.6M Ammonium Citrate, pH 7.0	Resolution 2.50 Å R-free 0.250
5UIS Crystal structure of IRAK4 in complex with compound 12 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8C1 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.6M Ammonium Citrate, pH 7.0	Resolution 2.50 Å R-free 0.250
5UIS Crystal structure of IRAK4 in complex with compound 12 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8C1 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.6M Ammonium Citrate, pH 7.0	Resolution 2.50 Å R-free 0.250
5UIS Crystal structure of IRAK4 in complex with compound 12 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8C1 4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.6M Ammonium Citrate, pH 7.0	Resolution 2.50 Å R-free 0.250
5UIT Crystal structure of IRAK4 in complex with compound 14 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8CD 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH7.0	Resolution 1.84 Å R-free 0.218
5UIT Crystal structure of IRAK4 in complex with compound 14 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8CD 1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}-7-[(propan-2-yl)oxy]isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8 M Ammonium Citrate, pH7.0	Resolution 1.84 Å R-free 0.218
5UIU Crystal structure of IRAK4 in complex with compound 30 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8CG 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8M Ammonium Citrate, pH7.0	Resolution 2.02 Å R-free 0.204
5UIU Crystal structure of IRAK4 in complex with compound 30 Deposited 2017-01-14	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	8CG 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；1.6-1.8M Ammonium Citrate, pH7.0	Resolution 2.02 Å R-free 0.204
5W84 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4) Deposited 2017-06-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa） Fragment：UNP RESIDUES 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	9YY 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Null	Resolution 2.90 Å R-free 0.248
5W84 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 4) Deposited 2017-06-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa） Fragment：UNP RESIDUES 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	9YY 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Null	Resolution 2.90 Å R-free 0.248
5W85 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) Deposited 2017-06-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa） Fragment：UNP RESIDUES 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	9YS 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Null	Resolution 2.25 Å R-free 0.251
5W85 CRYSTAL STRUCTURE OF IRAK-4 WITH A 4,6-DIAMINONICOTINAMIDE INHIBITOR (COMPOUND NUMBER 9) Deposited 2017-06-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa） Fragment：UNP RESIDUES 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	9YS 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；Null	Resolution 2.25 Å R-free 0.251
6EG9 IRAK4 in complex with Ponatinib Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 154–460（307 aa） Fragment：Protein kinase domain residues 154-460 Chain B 154–460（307 aa） Fragment：Protein kinase domain residues 154-460	Not recorded	0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide × 2 SO4 SULFATE ION × 2 CO COBALT (II) ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；289 K；0.1M Tris-Hcl pH 8.0 1.5M-1.6M ammonium sulfate 20mM Cobalt chloride	Resolution 2.41 Å R-free 0.249
6EG9 IRAK4 in complex with Ponatinib Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 154–460（307 aa） Fragment：Protein kinase domain residues 154-460 Chain B 154–460（307 aa） Fragment：Protein kinase domain residues 154-460	Not recorded	0LI 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide × 4 SO4 SULFATE ION × 4 CO COBALT (II) ION × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；289 K；0.1M Tris-Hcl pH 8.0 1.5M-1.6M ammonium sulfate 20mM Cobalt chloride	Resolution 2.41 Å R-free 0.249
6EGA IRAK4 in complex with a type II inhibitor Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 154–460（307 aa） Fragment：Protein kinase domain residues 154-460 Chain B 154–460（307 aa） Fragment：Protein kinase domain residues 154-460	Not recorded	J8A 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide × 2 SO4 SULFATE ION × 2 CO COBALT (II) ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；289 K；0.1M Tris-Hcl pH 8.0 1.5M-1.6M ammonium sulfate 20mM Cobalt chloride	Resolution 2.51 Å R-free 0.267
6EGA IRAK4 in complex with a type II inhibitor Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 154–460（307 aa） Fragment：Protein kinase domain residues 154-460 Chain B 154–460（307 aa） Fragment：Protein kinase domain residues 154-460	Not recorded	J8A 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide × 4 SO4 SULFATE ION × 4 CO COBALT (II) ION × 12	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8；289 K；0.1M Tris-Hcl pH 8.0 1.5M-1.6M ammonium sulfate 20mM Cobalt chloride	Resolution 2.51 Å R-free 0.267
6EGD Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 164–460（297 aa） Fragment：Protein kinase domain residues 164-460 Chain D 164–460（297 aa） Fragment：Protein kinase domain residues 164-460	Not recorded	J87 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-2-(pyridin-3-yl)-1,3-thiazole-5-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；150 mM DL-Malic acid and 20% PEG3350	Resolution 2.10 Å R-free 0.230
6EGE Crystal structure of the unphosphorylated IRAK4 kinase domain Bound to a type I inhibitor Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 164–460（297 aa） Fragment：Protein kinase domain residues 164-460 Chain D 164–460（297 aa） Fragment：Protein kinase domain residues 164-460	Not recorded	DL1 N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；277.15 K；150 mM DL-Malic acid and 20% PEG3350	Resolution 1.40 Å R-free 0.201
6EGF Crystal structure of the inactive unphosphorylated IRAK4 kinase domain bound to AMP-PNP Deposited 2018-08-19	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 164–460（297 aa） Fragment：Protein kinase domain residues 164-460	Not recorded	ANP PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER × 1 SO4 SULFATE ION × 2 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；293.15 K；1.6-1.9 M ammonium sulfate, 100 mM Hepes-NaOH at pH7	Resolution 2.61 Å R-free 0.229
6F3D IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–334（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CJT 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.38 Å R-free 0.227
6F3D IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 40–334（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CJT 4-[4-[[4-(dimethylamino)cyclohexyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.38 Å R-free 0.227
6F3E IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 164–458（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 CJQ 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.67 Å R-free 0.254
6F3E IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 164–458（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CJQ 2-[(3~{R})-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.67 Å R-free 0.254
6F3G IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 164–458（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CJN ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.37 Å R-free 0.314
6F3G IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 40–334（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CJN ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.37 Å R-free 0.314
6F3I IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CKN (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.14 Å R-free 0.270
6F3I IRAK4 IN COMPLEX WITH inhibitor Deposited 2017-11-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CKN (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；50 mM Hepes pH 7.5, 0.02% octylglucoside, 10% glycerol, 0.3 M NaCl, 1 mM TCEP	Resolution 2.14 Å R-free 0.270
6LXY IRAK4 in complex with inhibitor Deposited 2020-02-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EXF N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；Ammonium sulphate	Resolution 2.19 Å R-free 0.231
6LXY IRAK4 in complex with inhibitor Deposited 2020-02-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EXF N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；Ammonium sulphate	Resolution 2.19 Å R-free 0.231
6LXY IRAK4 in complex with inhibitor Deposited 2020-02-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EXF N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；Ammonium sulphate	Resolution 2.19 Å R-free 0.231
6LXY IRAK4 in complex with inhibitor Deposited 2020-02-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	EXF N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；Ammonium sulphate	Resolution 2.19 Å R-free 0.231
6MOM Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) Deposited 2018-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	JX4 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；9.5 mg/ml IRAK4 (CID100300, Batch BOS047020B) in 20 mM Tris-HCl, pH 8.0, 1 mM DTT, with 1 mM BSI107659 (NCGC00371481) in DMSO, crystallization condition: Microlytic screen MCSG1, E10: 0.2 M ammonium tartrate dibasic, 20% PEG3350, cryoprotectant: 20% ethylene glycol with 1 mM compound, tray 286446 e10, puck: xvc2-1	Resolution 2.10 Å R-free 0.207
6MOM Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) Deposited 2018-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	JX4 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；9.5 mg/ml IRAK4 (CID100300, Batch BOS047020B) in 20 mM Tris-HCl, pH 8.0, 1 mM DTT, with 1 mM BSI107659 (NCGC00371481) in DMSO, crystallization condition: Microlytic screen MCSG1, E10: 0.2 M ammonium tartrate dibasic, 20% PEG3350, cryoprotectant: 20% ethylene glycol with 1 mM compound, tray 286446 e10, puck: xvc2-1	Resolution 2.10 Å R-free 0.207
6MOM Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) Deposited 2018-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	JX4 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；9.5 mg/ml IRAK4 (CID100300, Batch BOS047020B) in 20 mM Tris-HCl, pH 8.0, 1 mM DTT, with 1 mM BSI107659 (NCGC00371481) in DMSO, crystallization condition: Microlytic screen MCSG1, E10: 0.2 M ammonium tartrate dibasic, 20% PEG3350, cryoprotectant: 20% ethylene glycol with 1 mM compound, tray 286446 e10, puck: xvc2-1	Resolution 2.10 Å R-free 0.207
6MOM Crystal structure of human Interleukin-1 receptor associated Kinase 4 (IRAK 4, CID 100300) in complex with compound NCC00371481 (BSI 107591) Deposited 2018-10-04	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：UNP residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	JX4 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；289 K；9.5 mg/ml IRAK4 (CID100300, Batch BOS047020B) in 20 mM Tris-HCl, pH 8.0, 1 mM DTT, with 1 mM BSI107659 (NCGC00371481) in DMSO, crystallization condition: Microlytic screen MCSG1, E10: 0.2 M ammonium tartrate dibasic, 20% PEG3350, cryoprotectant: 20% ethylene glycol with 1 mM compound, tray 286446 e10, puck: xvc2-1	Resolution 2.10 Å R-free 0.207
6N8G IRAK4 bound to benzoxazole compound Deposited 2018-11-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 40–336（297 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	KFD N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT	Resolution 2.00 Å R-free 0.220
6N8G IRAK4 bound to benzoxazole compound Deposited 2018-11-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 40–336（297 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	KFD N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT	Resolution 2.00 Å R-free 0.220
6N8G IRAK4 bound to benzoxazole compound Deposited 2018-11-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 40–336（297 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	KFD N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT	Resolution 2.00 Å R-free 0.220
6N8G IRAK4 bound to benzoxazole compound Deposited 2018-11-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 40–336（297 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	KFD N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；296 K；1.6-1.7 M Sodium Malonate, pH 7.0, 100-150 mM Sodium acetate, 10 mM DTT	Resolution 2.00 Å R-free 0.220
6O8U Crystal structure of IRAK4 in complex with compound 23 Deposited 2019-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LS7 N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；292 K；2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3	Resolution 1.80 Å R-free 0.255
6O8U Crystal structure of IRAK4 in complex with compound 23 Deposited 2019-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LS7 N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；292 K；2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3	Resolution 1.80 Å R-free 0.255
6O8U Crystal structure of IRAK4 in complex with compound 23 Deposited 2019-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LS7 N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；292 K；2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3	Resolution 1.80 Å R-free 0.255
6O8U Crystal structure of IRAK4 in complex with compound 23 Deposited 2019-03-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LS7 N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；292 K；2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3	Resolution 1.80 Å R-free 0.255
6O94 Structure of the IRAK4 kinase domain with compound 17 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 LRS N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.98 Å R-free 0.215
6O94 Structure of the IRAK4 kinase domain with compound 17 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	CA CALCIUM ION × 1 LRS N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.98 Å R-free 0.215
6O94 Structure of the IRAK4 kinase domain with compound 17 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	LRS N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.98 Å R-free 0.215
6O94 Structure of the IRAK4 kinase domain with compound 17 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	LRS N-{5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-2-(morpholin-4-yl)-1H-benzimidazol-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.98 Å R-free 0.215
6O95 Structure of the IRAK4 kinase domain with compound 41 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 LSV N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.77 Å R-free 0.217
6O95 Structure of the IRAK4 kinase domain with compound 41 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LSV N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.77 Å R-free 0.217
6O95 Structure of the IRAK4 kinase domain with compound 41 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	LSV N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.77 Å R-free 0.217
6O95 Structure of the IRAK4 kinase domain with compound 41 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：residues 160-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 LSV N-[(2R)-2-(hydroxymethyl)-2-methyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 1.77 Å R-free 0.217
6O9D Structure of the IRAK4 kinase domain with compound 5 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa） Fragment：residues 36-336	Non-standard monomer：Yes (specific site not provided by mmCIF)	LTY N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 2.51 Å R-free 0.239
6O9D Structure of the IRAK4 kinase domain with compound 5 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa） Fragment：residues 36-336	Non-standard monomer：Yes (specific site not provided by mmCIF)	LTY N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 2.51 Å R-free 0.239
6O9D Structure of the IRAK4 kinase domain with compound 5 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 36–336（301 aa） Fragment：residues 36-336	Non-standard monomer：Yes (specific site not provided by mmCIF)	LTY N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 2.51 Å R-free 0.239
6O9D Structure of the IRAK4 kinase domain with compound 5 Deposited 2019-03-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 36–336（301 aa） Fragment：residues 36-336	Non-standard monomer：Yes (specific site not provided by mmCIF)	LTY N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；277 K；2.6-2.9 M Ammonium Sulfate, Hepes	Resolution 2.51 Å R-free 0.239
6RFI IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-04-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 K1H methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；pH7.5	Resolution 2.31 Å R-free 0.236
6RFI IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-04-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 K1H methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；pH7.5	Resolution 2.31 Å R-free 0.236
6RFJ IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-04-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	K1E methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；pH7.5	Resolution 2.61 Å R-free 0.254
6RFJ IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-04-15	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	K1E methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；pH7.5	Resolution 2.61 Å R-free 0.254
6THW IRAK4 in complex with inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Not recorded	NBK 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；AMS 0.1 M Hepes & Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.44 Å R-free 0.271
6THW IRAK4 in complex with inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Not recorded	NBK 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；AMS 0.1 M Hepes & Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.44 Å R-free 0.271
6THX IRAK4 in complex with inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	N9Z 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 1.99 Å R-free 0.254
6THX IRAK4 in complex with inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	N9Z 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 1.99 Å R-free 0.254
6THZ IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NB5 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG8K, 0.2 M NaAc 0.1 M Mes pH 6.4 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.38 Å R-free 0.274
6THZ IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NB5 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；22% PEG8K, 0.2 M NaAc 0.1 M Mes pH 6.4 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.38 Å R-free 0.274
6TI8 IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NBW ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.32 Å R-free 0.281
6TI8 IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NBW ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.32 Å R-free 0.281
6TI8 IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NBW ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.32 Å R-free 0.281
6TI8 IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	NBW ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 25 mM HEPES pH 7.5, 1 mM EDTA, 1 mM TCEP, 5% Glycerol, 150 mM NaCl	Resolution 2.32 Å R-free 0.281
6TIA IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ND2 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 50mM HEPES pH 7.5, 300 mM NaCl, 0,02% OG, 1 mM TCEP, 10% Glycerol	Resolution 2.52 Å R-free 0.261
6TIA IRAK4 IN COMPLEX WITH inhibitor Deposited 2019-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ND2 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7 Protein Buffer: 50mM HEPES pH 7.5, 300 mM NaCl, 0,02% OG, 1 mM TCEP, 10% Glycerol	Resolution 2.52 Å R-free 0.261
6UYA Crystal structure of Compound 19 bound to IRAK4 Deposited 2019-11-12	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 36–336（301 aa） Chain B 36–336（301 aa） Chain C 36–336（301 aa） Chain D 36–336（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	QL7 N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 4 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；292 K；2.3M-2.7M ammonium sulfate, 0.1M HEPES Na pH 7.0-7.3	Resolution 1.74 Å R-free 0.207
6VQL CRYSTAL STRUCTURE OF INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 4 (IRAK4-WT) COMPLEX WITH A NICOTINAMIDE INHIBITOR Deposited 2020-02-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 36–336（301 aa） Fragment：KINASE DOMAIN Chain B 36–336（301 aa） Fragment：KINASE DOMAIN Chain C 36–336（301 aa） Fragment：KINASE DOMAIN Chain D 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	R7S 6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 4 SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；NULL	Resolution 2.07 Å R-free 0.279
7C2V Crystal Structure of IRAK4 kinase in complex with the inhibitor CA-4948 Deposited 2020-05-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 162–460（299 aa） Chain B 162–460（299 aa） Chain C 162–460（299 aa） Chain D 162–460（299 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	FJ0 2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；0.1 M sodium acetate pH 5.4, 2.3 M sodium malonate	Resolution 2.44 Å R-free 0.253
7C2W Crystal Structure of IRAK4 kinase in complex with a small molecule inhibitor Deposited 2020-05-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric	Chain A 163–458（296 aa） Chain B 163–458（296 aa） Chain C 163–458（296 aa） Chain D 163–458（296 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF)	FJ9 N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.4；298 K；0.1 M sodium acetate pH 5.4, 2.3 M sodium malonate	Resolution 3.20 Å R-free 0.355
7QG1 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B8I methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；Ammonium sulfate 0.1 M Hepes pH 6.8-7.4	Resolution 2.07 Å R-free 0.285
7QG1 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B8I methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；Ammonium sulfate 0.1 M Hepes pH 6.8-7.4	Resolution 2.07 Å R-free 0.285
7QG2 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B6I 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS, 0.1 M Hepes pH 7.67	Resolution 3.03 Å R-free 0.274
7QG2 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B6I 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS, 0.1 M Hepes pH 7.67	Resolution 3.03 Å R-free 0.274
7QG2 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B6I 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS, 0.1 M Hepes pH 7.67	Resolution 3.03 Å R-free 0.274
7QG2 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B6I 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS, 0.1 M Hepes pH 7.67	Resolution 3.03 Å R-free 0.274
7QG3 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B4U 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7	Resolution 2.11 Å R-free 0.304
7QG3 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B4U 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.7 M AMS 0.1 M Hepes pH 7.1-7.7	Resolution 2.11 Å R-free 0.304
7QG5 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B7R 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS 0.1 M Hepes pH 7.45	Resolution 2.30 Å R-free 0.275
7QG5 IRAK4 in complex with inhibitor Deposited 2021-12-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	B7R 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；2.5 M AMS 0.1 M Hepes pH 7.45	Resolution 2.30 Å R-free 0.275
8ATB Discovery of IRAK4 Inhibitor 16 Deposited 2022-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 165–460（296 aa）	Mutation：K400A E401A E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	O0H ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1M sodium acetate buffer, 2.13-2.145M sodium malonate	Resolution 2.35 Å R-free 0.260
8ATB Discovery of IRAK4 Inhibitor 16 Deposited 2022-08-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 165–460（296 aa）	Mutation：K400A E401A E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	O0H ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1M sodium acetate buffer, 2.13-2.145M sodium malonate	Resolution 2.35 Å R-free 0.260
8ATL Discovery of IRAK4 Inhibitor 23 Deposited 2022-08-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 165–460（296 aa）	Mutation：K400A E401A E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	O6X ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate	Resolution 2.46 Å R-free 0.243
8ATL Discovery of IRAK4 Inhibitor 23 Deposited 2022-08-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 165–460（296 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	O6X ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.9；293 K；0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate	Resolution 2.46 Å R-free 0.243
8ATN Discovery of IRAK4 Inhibitor 38 Deposited 2022-08-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 165–460（296 aa）	Mutation：K400A E401A E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	O06 ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；0.1M sodium acetate buffer pH 4.9, 1.5-1.7M ammonium citrate, 0.02M hexaaminecobalt(III)chloride	Resolution 2.17 Å R-free 0.306
8ATN Discovery of IRAK4 Inhibitor 38 Deposited 2022-08-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 165–460（296 aa）	Mutation：K400A E401A E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	O06 ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.9；293 K；0.1M sodium acetate buffer pH 4.9, 1.5-1.7M ammonium citrate, 0.02M hexaaminecobalt(III)chloride	Resolution 2.17 Å R-free 0.306
8BR5 Discovery of IRAK4 Inhibitor 41 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 162–460（299 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	R73 ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；none	Resolution 2.70 Å R-free 0.254
8BR5 Discovery of IRAK4 Inhibitor 41 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 162–460（299 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	R73 ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；none	Resolution 2.70 Å R-free 0.254
8BR5 Discovery of IRAK4 Inhibitor 41 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain CCC 162–460（299 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	R73 ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；none	Resolution 2.70 Å R-free 0.254
8BR5 Discovery of IRAK4 Inhibitor 41 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain DDD 162–460（299 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	R73 ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；none	Resolution 2.70 Å R-free 0.254
8BR6 Discovery of IRAK4 Inhibitor 40 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 165–460（296 aa）	Mutation：K400A, E401A, E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	R6I ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate	Resolution 2.17 Å R-free 0.251
8BR6 Discovery of IRAK4 Inhibitor 40 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 165–460（296 aa）	Mutation：K400A, E401A, E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	R6I ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M sodium acetate buffer pH 4.9, 2.13-2.145M sodium malonate	Resolution 2.17 Å R-free 0.251
8BR7 Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain AAA 165–460（296 aa）	Mutation：K400A, E401A, E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	R6R N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M sodium acetate buffer at pH 4.9, 1.5-1.7M ammonium citrate and 0.02M hexaaminecobalt(III)chloride	Resolution 2.12 Å R-free 0.288
8BR7 Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 Deposited 2022-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain BBB 165–460（296 aa）	Mutation：K400A, E401A, E402A Non-standard monomer：Yes (specific site not provided by mmCIF)	R6R N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；0.1M sodium acetate buffer at pH 4.9, 1.5-1.7M ammonium citrate and 0.02M hexaaminecobalt(III)chloride	Resolution 2.12 Å R-free 0.288
8DKS IRAK4 IN COMPLEX WITH COMPOUND #3 Deposited 2022-07-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–460（460 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO9 (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide × 1 BME BETA-MERCAPTOETHANOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；The purified protein was used in crystallisation trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallisation conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallisation, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 2.45 Å R-free 0.267
8DKS IRAK4 IN COMPLEX WITH COMPOUND #3 Deposited 2022-07-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 1–460（460 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO9 (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide × 1 BME BETA-MERCAPTOETHANOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；The purified protein was used in crystallisation trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallisation conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallisation, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 2.45 Å R-free 0.267
8SCE Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6-[(5-FLUOROPYRI-YL)AMINO]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVD N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Crystallization conditions: 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 1.89 Å R-free 0.228
8SCE Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6-[(5-FLUOROPYRI-YL)AMINO]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVD N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Crystallization conditions: 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 1.89 Å R-free 0.228
8SCE Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6-[(5-FLUOROPYRI-YL)AMINO]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVD N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Crystallization conditions: 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 1.89 Å R-free 0.228
8SCE Crystal structure of IRAK4-HSA complexed with N-[(2R)-2-FLUORO-3-HYDROXY-3-METHYLBUTYL]-6-[(5-FLUOROPYRI-YL)AMINO]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVD N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Crystallization conditions: 2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 1.89 Å R-free 0.228
8SCV Crystal structure of IRAK4-HSA complexed with BMS-986126; 6-((5-CYANO-2-PYRIMIDINYL)AMINO)-N-((2R)-2-FLUORO-3-HYDROXHYLBUTYL)-4-(ISOPROPYLAMINO)NICOTINAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVG 6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.69 Å R-free 0.261
8SCV Crystal structure of IRAK4-HSA complexed with BMS-986126; 6-((5-CYANO-2-PYRIMIDINYL)AMINO)-N-((2R)-2-FLUORO-3-HYDROXHYLBUTYL)-4-(ISOPROPYLAMINO)NICOTINAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZVG 6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.69 Å R-free 0.261
8SCW Crystal structure of IRAK4-HSA complexed with BMS-986147; 6-{5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL}-N-[(2R)-2-FLUORROXY-3-METHYLBUTYL]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 1 ZVA (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.76 Å R-free 0.238
8SCW Crystal structure of IRAK4-HSA complexed with BMS-986147; 6-{5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL}-N-[(2R)-2-FLUORROXY-3-METHYLBUTYL]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 ZVA (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.76 Å R-free 0.238
8SCW Crystal structure of IRAK4-HSA complexed with BMS-986147; 6-{5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL}-N-[(2R)-2-FLUORROXY-3-METHYLBUTYL]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 3 ZVA (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.76 Å R-free 0.238
8SCW Crystal structure of IRAK4-HSA complexed with BMS-986147; 6-{5-CYANO-1H-PYRAZOLO[3,4-B]PYRIDIN-1-YL}-N-[(2R)-2-FLUORROXY-3-METHYLBUTYL]-4-[(PROPAN-2-YL)AMINO]PYRIDINE-3-CARBOXAMIDE Deposited 2023-04-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 36–336（301 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	SO4 SULFATE ION × 2 ZVA (6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；2.6 to 2.9 M ammonium sulphate in 25 mM HEPES pH 6.4 to 7.5 at 293K	Resolution 2.76 Å R-free 0.238
8TVM IRAK4 in complex with compound 24 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VDC N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 2.10 Å R-free 0.246
8TVM IRAK4 in complex with compound 24 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VDC N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 2.10 Å R-free 0.246
8TVM IRAK4 in complex with compound 24 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VDC N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 2.10 Å R-free 0.246
8TVM IRAK4 in complex with compound 24 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VDC N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 2.10 Å R-free 0.246
8TVN IRAK4 in complex with compound 23 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VE9 N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 1.95 Å R-free 0.242
8TVN IRAK4 in complex with compound 23 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VE9 N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 1.95 Å R-free 0.242
8TVN IRAK4 in complex with compound 23 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VE9 N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 1.95 Å R-free 0.242
8TVN IRAK4 in complex with compound 23 Deposited 2023-08-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VE9 N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；Sodium Malonate	Resolution 1.95 Å R-free 0.242
8TX0 IRAK4 in complex with compound Deposited 2023-08-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VEU ~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；sodium malonate	Resolution 2.00 Å R-free 0.238
8TX0 IRAK4 in complex with compound Deposited 2023-08-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	VEU ~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；sodium malonate	Resolution 2.00 Å R-free 0.238
8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.85 Å R-free 0.243
8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.85 Å R-free 0.243
8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.85 Å R-free 0.243
8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.85 Å R-free 0.243
8UCC IRAK4 in complex with compound 20 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	WFQ (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.80 Å R-free 0.240
8UCC IRAK4 in complex with compound 20 Deposited 2023-09-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	WFQ (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；293 K；sodium malonate	Resolution 1.80 Å R-free 0.240
8V1O Crystal structure of IRAK4 kinase domain with compound 4 Deposited 2023-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1 GOL GLYCEROL × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；291 K；0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME	Resolution 2.92 Å R-free 0.266
8V1O Crystal structure of IRAK4 kinase domain with compound 4 Deposited 2023-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；291 K；0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME	Resolution 2.92 Å R-free 0.266
8V1O Crystal structure of IRAK4 kinase domain with compound 4 Deposited 2023-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；291 K；0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME	Resolution 2.92 Å R-free 0.266
8V1O Crystal structure of IRAK4 kinase domain with compound 4 Deposited 2023-11-21	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；291 K；0.2M Ammonium sulfate, 0.1M MES, pH6.9, 30% w/v PEG5000 MME	Resolution 2.92 Å R-free 0.266
8V2F Crystal structure of IRAK4 kinase domain with compound 9 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YJU N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8M ammonium citrate, 1.75mM compound (1.8% DMSO)	Resolution 2.09 Å R-free 0.208
8V2F Crystal structure of IRAK4 kinase domain with compound 9 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YJU N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8M ammonium citrate, 1.75mM compound (1.8% DMSO)	Resolution 2.09 Å R-free 0.208
8V2F Crystal structure of IRAK4 kinase domain with compound 9 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YJU N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 CL CHLORIDE ION × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8M ammonium citrate, 1.75mM compound (1.8% DMSO)	Resolution 2.09 Å R-free 0.208
8V2F Crystal structure of IRAK4 kinase domain with compound 9 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YJU N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.8M ammonium citrate, 1.75mM compound (1.8% DMSO)	Resolution 2.09 Å R-free 0.208
8V2L Crystal structure of IRAK4 kinase domain with compound 8 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YK0 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME	Resolution 2.43 Å R-free 0.302
8V2L Crystal structure of IRAK4 kinase domain with compound 8 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YK0 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME	Resolution 2.43 Å R-free 0.302
8V2L Crystal structure of IRAK4 kinase domain with compound 8 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YK0 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME	Resolution 2.43 Å R-free 0.302
8V2L Crystal structure of IRAK4 kinase domain with compound 8 Deposited 2023-11-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	YK0 N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；293 K；0.1M MES, pH6.7, 0.2M Ammonium sulfate, 25% w/v PEG5000 MME	Resolution 2.43 Å R-free 0.302
8W3W Crystal structure of IRAK4 in complex with compound 4 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFO 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；ammonium citrate tribasic	Resolution 1.98 Å R-free 0.213
8W3W Crystal structure of IRAK4 in complex with compound 4 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFO 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；ammonium citrate tribasic	Resolution 1.98 Å R-free 0.213
8W3W Crystal structure of IRAK4 in complex with compound 4 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFO 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；ammonium citrate tribasic	Resolution 1.98 Å R-free 0.213
8W3W Crystal structure of IRAK4 in complex with compound 4 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFO 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；ammonium citrate tribasic	Resolution 1.98 Å R-free 0.213
8W3X Crystal structure of IRAK4 in complex with compound 6 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFH 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；AMMONIUM CITRATE	Resolution 1.76 Å R-free 0.212
8W3X Crystal structure of IRAK4 in complex with compound 6 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFH 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；AMMONIUM CITRATE	Resolution 1.76 Å R-free 0.212
8W3X Crystal structure of IRAK4 in complex with compound 6 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFH 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；AMMONIUM CITRATE	Resolution 1.76 Å R-free 0.212
8W3X Crystal structure of IRAK4 in complex with compound 6 Deposited 2024-02-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 154–460（307 aa） Fragment：UNP residues 154-460	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1AFH 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；295 K；AMMONIUM CITRATE	Resolution 1.76 Å R-free 0.212
8WTF The Crystal Structure of IRAK4 from Biortus Deposited 2023-10-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 164–460（297 aa）	Not recorded	8CG 1-{[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.2M Ammonium sulfate,0.1M BisTris,5.5,25% w/vPEG 3350	Resolution 2.00 Å R-free 0.236
9NA2 IRAK4 in Complex with Compound 9 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW0 (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.99 Å R-free 0.246
9NA2 IRAK4 in Complex with Compound 9 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW0 (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.99 Å R-free 0.246
9NA3 IRAK4 in Complex with Compound 15 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWX (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.10 Å R-free 0.277
9NA3 IRAK4 in Complex with Compound 15 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain H0A0 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWX (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.10 Å R-free 0.277
9NA4 IRAK4 in Complex with Compound 18 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW1 methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；30% PEG 8000, 0.2 M calcium acetate, 0.1 M MES pH 6.0	Resolution 2.33 Å R-free 0.273
9NA4 IRAK4 in Complex with Compound 18 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW1 methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；30% PEG 8000, 0.2 M calcium acetate, 0.1 M MES pH 6.0	Resolution 2.33 Å R-free 0.273
9NA4 IRAK4 in Complex with Compound 18 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW1 methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；30% PEG 8000, 0.2 M calcium acetate, 0.1 M MES pH 6.0	Resolution 2.33 Å R-free 0.273
9NA4 IRAK4 in Complex with Compound 18 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BW1 methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；30% PEG 8000, 0.2 M calcium acetate, 0.1 M MES pH 6.0	Resolution 2.33 Å R-free 0.273
9NA5 IRAK4 in Complex with Compound 24 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWY (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.73 Å R-free 0.227
9NA5 IRAK4 in Complex with Compound 24 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWY (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.73 Å R-free 0.227
9NA5 IRAK4 in Complex with Compound 24 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWY (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.73 Å R-free 0.227
9NA5 IRAK4 in Complex with Compound 24 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWY (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 1.73 Å R-free 0.227
9NA6 IRAK4 in Complex with Compound 34 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWZ (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.14 Å R-free 0.246
9NA6 IRAK4 in Complex with Compound 34 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWZ (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.14 Å R-free 0.246
9NA6 IRAK4 in Complex with Compound 34 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWZ (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.14 Å R-free 0.246
9NA6 IRAK4 in Complex with Compound 34 Deposited 2025-02-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1BWZ (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293.15 K；2.15 M ammonium sulfate, 100 mM Hepes-NaOH at pH 7.0	Resolution 2.14 Å R-free 0.246
9PSS IRAK4 in Complex with Compound 3 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKP (7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 1.93 Å R-free 0.283
9PSS IRAK4 in Complex with Compound 3 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKP (7P,8S)-7-{(5M)-5-[1-(oxan-4-yl)-1H-1,2,3-triazol-4-yl]-4-[(propan-2-yl)amino]pyridin-2-yl}pyrrolo[1,2-b]pyridazine-3-carbonitrile × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 1.93 Å R-free 0.283
9PST IRAK4 in Complex with Compound 5 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKQ N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.12 Å R-free 0.269
9PST IRAK4 in Complex with Compound 5 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKQ N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.12 Å R-free 0.269
9PST IRAK4 in Complex with Compound 5 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKQ N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.12 Å R-free 0.269
9PST IRAK4 in Complex with Compound 5 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa） Fragment：kinase domain	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKQ N-[(1R,4r)-4-(5-{(6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)cyclohexyl]acetamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.12 Å R-free 0.269
9PSU IRAK4 in Complex with Compound 12 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKS N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.43 Å R-free 0.295
9PSU IRAK4 in Complex with Compound 12 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKS N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.43 Å R-free 0.295
9PSU IRAK4 in Complex with Compound 12 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKS N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.43 Å R-free 0.295
9PSU IRAK4 in Complex with Compound 12 Deposited 2025-07-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 160–460（301 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1CKS N-[(1R,5S,8R)-3-(5-{(6P)-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-[(propan-2-yl)amino]pyridin-3-yl}-1,3,4-thiadiazol-2-yl)-3-azabicyclo[3.2.1]octan-8-yl]acetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293.15 K；100 mM sodium acetate, 2.0M ammonium sulfate	Resolution 2.43 Å R-free 0.295
9R9G IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M NaMalonate 0.1 M NaAcetate pH 5	Resolution 1.88 Å R-free 0.228
9R9G IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M NaMalonate 0.1 M NaAcetate pH 5	Resolution 1.88 Å R-free 0.228
9R9G IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M NaMalonate 0.1 M NaAcetate pH 5	Resolution 1.88 Å R-free 0.228
9R9G IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	Y9T N-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.2 M NaMalonate 0.1 M NaAcetate pH 5	Resolution 1.88 Å R-free 0.228
9R9J IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDR ~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.5 M AMS 0.1 M Hepes pH 6.9-7.7	Resolution 2.39 Å R-free 0.263
9R9J IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDR ~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.5 M AMS 0.1 M Hepes pH 6.9-7.7	Resolution 2.39 Å R-free 0.263
9R9J IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDR ~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.5 M AMS 0.1 M Hepes pH 6.9-7.7	Resolution 2.39 Å R-free 0.263
9R9J IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDR ~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；2.5 M AMS 0.1 M Hepes pH 6.9-7.7	Resolution 2.39 Å R-free 0.263
9R9K IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDQ ~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；HEPES 0.1M pH 7.1, (NH4)2SO4 2.3M	Resolution 1.87 Å R-free 0.242
9R9K IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDQ ~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；HEPES 0.1M pH 7.1, (NH4)2SO4 2.3M	Resolution 1.87 Å R-free 0.242
9R9K IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDQ ~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；HEPES 0.1M pH 7.1, (NH4)2SO4 2.3M	Resolution 1.87 Å R-free 0.242
9R9K IRAK4 in complex with inhibitor Deposited 2025-05-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 30–336（307 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	A1JDQ ~{N}-[3-aminocarbonyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；298 K；HEPES 0.1M pH 7.1, (NH4)2SO4 2.3M	Resolution 1.87 Å R-free 0.242

95 other PDB entries and 276 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	IRAK4_HUMAN
Isoform	—
PDB entities	2
Chains and sequence ranges	Author chain G； PDBConstruct 3–105； UniProt 4–106 Author chain H； PDBConstruct 3–105； UniProt 4–106 Author chain I； PDBConstruct 3–105； UniProt 4–106 Author chain J； PDBConstruct 3–105； UniProt 4–106

Interleukin-1 receptor-associated kinase-like 2

Homo sapiens

UniProt O43187

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein heterocomplex Heteromer Protein × 14 PDB declaration: tetradecameric（14） Consistent with protein copy count	Chain K； UniProt 2–112 Chain L； UniProt 2–112 Chain M； UniProt 2–112 Chain N； UniProt 2–112	Fragment：death domain residues 2-112 Mutation：R50W	Myeloid differentiation primary response protein MyD88 × 6 （Q99836） Interleukin-1 receptor-associated kinase 4 × 4 （Q9NWZ3）	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；100-250 mM MgCl2, 8-15 % ethanol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 3.40 Å R-free 0.261

Other States of the Same Protein in the Database

No other PDB entry for the same UniProt protein was found.

View Construct and Data Evidence

UniProt name	IRAK2_HUMAN
Isoform	—
PDB entities	3
Chains and sequence ranges	Author chain K； PDBConstruct 1–111； UniProt 2–112 Author chain L； PDBConstruct 1–111； UniProt 2–112 Author chain M； PDBConstruct 1–111； UniProt 2–112 Author chain N； PDBConstruct 1–111； UniProt 2–112

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	3mop
Deposition date deposition_date	2010-04-23
Structure title title	The ternary Death Domain complex of MyD88, IRAK4, and IRAK2
Keywords keywords	;Death domain complex, helical symmetry, single-stranded helical assembly, left-handed helical assembly, SIGNALING PROTEIN, IMMUNE SYSTEM ;; SIGNALING PROTEIN, IMMUNE SYSTEM
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	35.41 Å
Radius of gyration Rg (electron density) rg_electron	34.80 Å
Forward intensity I(0) i0	390198000.00
Molecular weight molecular_weight	163880.0 kDa
Excluded volume excluded_volume	206970 Å³
Envelope volume envelope_volume	263490 Å³
Hydration-shell volume shell_volume	61011 Å³
Envelope diameter envelope_diameter	134.9 Å
Shell Rg shell_rg	42.84 Å
Envelope Rg envelope_rg	34.83 Å
Shape Rg shape_rg	34.79 Å
Total Rg total_rg	35.40 Å
Total atoms total_atoms	11534
Residues n_residues	1430
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	125.8 Å
Rg (real space) rg_real	35.30 Å
Rg uncertainty (real space) rg_real_error	0.86 Å
I(0) (real space) i0_real	3.9020e+08
I(0) uncertainty (real space) i0_real_error	5.7270e+06
Rg (reciprocal space) rg_reciprocal	35.37 Å
I(0) (reciprocal space) i0_reciprocal	390200000.0000
Solution quality estimate total_estimate	0.8443
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	44.7 Å
Skewness Skewness skewness	0.326
Kurtosis Kurtosis kurtosis	-0.142
Angular range angular_range	— – 0.2250 Å⁻¹
Current regularization parameter α current_alpha	0.0001
Highest regularization parameter α highest_alpha	118100000.0000
Real-space data points n_real_points	46
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.660; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.992

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Myeloid differentiation primary response protein MyD88
Molecular weight formula_weight	12581.4 kDa
Source method src_method	man
Copy count entity_count	6

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D,E,F
Atom count atom_count	11534

MLPLAALNMRVRRRLSLFLNVRTQVAADWTALAEEMDFEYLEIRQLETQADPTGRLLDAWQGRPGASVGRLLELLTKLGRDDVLLELGPSIEEDCQKYIAAALEHHHHHH

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 polymer

Description description	Interleukin-1 receptor-associated kinase 4
Molecular weight formula_weight	12804.6 kDa
EC 编号 ec_number	2.7.11.1
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	G,H,I,J

MGPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPLEHHHHHH

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 3 Entity 3 polymer

Description description	Interleukin-1 receptor-associated kinase-like 2
Molecular weight formula_weight	13187.4 kDa
Mutation mutation	R50W
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	K,L,M,N

ACYIYQLPSWVLDDLCRNMDALSEWDWMEFASYVITDLTQLRKIKSMEWVQGVSITRELLWWWGMRQATVQQLVDLLCRLELYRAAQIILNWKPAPEIRCPIPAFPDSVKP

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

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7. Fold Classification (SCOP + CATH) 14 domains

CATH v4.4 (14 domains)

Domain ID domain_id	3mopA00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopB00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopC00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopD00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopE00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopF00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopG00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopH00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopI00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopJ00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopK00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopL00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopM00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

Domain ID domain_id	3mopN00
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	533 — Death Domain, Fas
Homologous superfamily homologous superfamily	10 — Death Domain, Fas

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8. Citations (1)

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Unit-cell length a length_a	101.709 Å
Unit-cell length b length_b	307.116 Å
Unit-cell length c length_c	187.619 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	48

Space group space_group	C 2 2 21
Space-group number int_tables_number	20
Crystal system crystal_system	—

Resolution resolution	3.400 Å
Low-resolution limit resolution_low	19.958 Å
R factor r_factor	0.2180
R_work r_work	0.2160
R_free r_free	0.2610

fit	/app/data/saxs_computation/mo/3mop/3mop.fit
pddf	/app/data/pr_computation/mo/3mop/3mop.pr.out
profile	/app/data/saxs_computation/mo/3mop/3mop.dat

The ternary Death Domain complex of MyD88, IRAK4, and IRAK2

1. Protein Identity and Related Structures Protein Identity & Related Structures

Myeloid differentiation primary response protein MyD88

State in the Current Structure

Other States of the Same Protein in the Database

Interleukin-1 receptor-associated kinase 4

State in the Current Structure

Other States of the Same Protein in the Database

Interleukin-1 receptor-associated kinase-like 2

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

来源 Source

Entity 3 Entity 3 polymer

Polymer Polymer

来源 Source

7. Fold Classification (SCOP + CATH) 14 domains

CATH v4.4 (14 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)