Current Protein Identity：Q9NWZ3
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Difference tags compare only the current result set; every original PDB and assembly record remains separate.
Related-Structure Differences
Each row represents one biological assembly in one PDB entry; multiple monomers of the same protein are listed separately.
| PDB Entry | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Experimental Method | Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 2NRU Crystal structure of IRAK-4 Deposited 2006-11-02 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein heterocomplex Heteromer；Protein × 14 PDB declaration: tetradecameric（14） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric（2） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric（4） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
154–460（307 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VEU ~{N}-(1-cyclopropyl-2-oxidanylidene-pyridin-3-yl)-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-7-propan-2-yloxy-imidazo[1,2-a]pyrimidine-6-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 NA SODIUM ION × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；sodium malonate
|
Resolution 2.00 Å R-free 0.238 |
| 8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain A
154–460（307 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium malonate
|
Resolution 1.85 Å R-free 0.243 |
| 8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain B
154–460（307 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium malonate
|
Resolution 1.85 Å R-free 0.243 |
| 8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain C
154–460（307 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium malonate
|
Resolution 1.85 Å R-free 0.243 |
| 8UCB IRAK4 in complex with compound 8 Deposited 2023-09-26 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
Chain D
154–460（307 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | X1T 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide × 1 | X-RAY DIFFRACTION |
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；sodium malonate
|
Resolution 1.85 Å R-free 0.243 |
| 8UCC IRAK4 in complex with compound 20 Deposited 2023-09-26 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric（1） Consistent with protein count |
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 |