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8ucb

IRAK4 in complex with compound 8

Method: X-RAY DIFFRACTION Dmax: 108.2 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 154–460 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 154–460 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
3 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain C； UniProt 154–460 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
4 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain D； UniProt 154–460 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

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 8UCB 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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 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) 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 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) 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 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) 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 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) 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 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 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 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 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 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 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 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 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
3MOP The ternary Death Domain complex of MyD88, IRAK4, and IRAK2 Deposited 2010-04-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 14 PDB declaration: tetradecameric
Chain G 4–106（103 aa） Fragment：death domain residues 4-106
Chain H 4–106（103 aa） Fragment：death domain residues 4-106
Chain I 4–106（103 aa） Fragment：death domain residues 4-106
Chain J 4–106（103 aa） Fragment：death domain residues 4-106
Not recorded No recorded non-water small molecule 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
4RMZ Crystal Structure of IRAK-4 Deposited 2014-10-22 Different construct 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 ligand/ion 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
8UCC IRAK4 in complex with compound 20 Deposited 2023-09-26 Different construct Different ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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

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View Construct and Data Evidence
UniProt name IRAK4_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–307； UniProt 154–460 Author chain B； PDBConstruct 1–307； UniProt 154–460 Author chain C； PDBConstruct 1–307； UniProt 154–460 Author chain D； PDBConstruct 1–307； UniProt 154–460

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

SAXS profile for 8ucb

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8ucb
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8ucb
Deposition date deposition_date2023-09-26
Structure title titleIRAK4 in complex with compound 8
Keywords keywordskinase, TRANSFERASE, TRANSFERASE-INHIBITOR complex; TRANSFERASE/INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier33.86 Å
Radius of gyration Rg (electron density) rg_electron32.95 Å
Forward intensity I(0) i0267888000.00
Molecular weight molecular_weight129770.0 kDa
Excluded volume excluded_volume161700 ų
Envelope volume envelope_volume206040 ų
Hydration-shell volume shell_volume51140 ų
Envelope diameter envelope_diameter114.4 Å
Shell Rg shell_rg40.54 Å
Envelope Rg envelope_rg32.63 Å
Shape Rg shape_rg32.93 Å
Total Rg total_rg33.61 Å
Total atoms total_atoms9091
Residues n_residues1144
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax108.2 Å
Rg (real space) rg_real33.77 Å
Rg uncertainty (real space) rg_real_error0.68 Å
I(0) (real space) i0_real2.6790e+08
I(0) uncertainty (real space) i0_real_error4.4700e+06
Rg (reciprocal space) rg_reciprocal33.83 Å
I(0) (reciprocal space) i0_reciprocal267900000.0000
Solution quality estimate total_estimate0.8905
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary41.5 Å
Skewness Skewness skewness0.284
Kurtosis Kurtosis kurtosis-0.270
Angular range angular_range— – 0.2350 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha52510000.0000
Real-space data points n_real_points48
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.890; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.902
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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8. Citations (1)

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9. Files and Curves (10)