Tyrosine-protein kinase JAK1
Homo sapiens
State in the Current Structure
| Assembly | Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Associated Components | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|
| 1 | Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count | Chain A； UniProt 31–577 | Fragment：unp residues 31-577 | Interferon lambda receptor 1 × 1 （Q8IU57） | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；7 mg/ml of protein in 50 mM Hepes buffer (pH 7.5) with 150 mM NaCl, mixesd with 1:1 ratio with 18% (w/v) PEG 3350, 0.2 M amonium formate | Resolution 2.10 Å R-free 0.230 |
Other States of the Same Protein in the Database
Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.
| Other PDB | Difference from Current Entry 5L04 | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 10PI JAK1 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
866–1154（289 aa）
Fragment：JH1 domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.54 Å R-free 0.212 |
| 10PI JAK1 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
866–1154（289 aa）
Fragment：JH1 domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.54 Å R-free 0.212 |
| 4E4L JAK1 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES pH 5.5 30% PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.00 Å R-free 0.228 |
| 4E4L JAK1 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES pH 5.5 30% PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.00 Å R-free 0.228 |
| 4E4L JAK1 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
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, SITTING DROP；pH 5.5；300 K；MES pH 5.5 30% PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.00 Å R-free 0.228 |
| 4E4L JAK1 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES pH 5.5 30% PEG6000, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.00 Å R-free 0.228 |
| 4E4N JAK1 kinase (JH1 domain) in complex with compound 49 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.90 Å R-free 0.226 |
| 4E4N JAK1 kinase (JH1 domain) in complex with compound 49 Deposited 2012-03-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：protein kinase domain JH1, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NL tert-butyl [(1R,3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclopentyl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.90 Å R-free 0.226 |
| 4E5W JAK1 kinase (JH1 domain) in complex with compound 26 Deposited 2012-03-14 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
Chain B
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NT [4-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl][(2S)-1-(propan-2-yl)pyrrolidin-2-yl]methanone × 2 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES
25% PEG 6K, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.86 Å R-free 0.210 |
| 4EHZ The Jak1 kinase domain in complex with inhibitor Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 EDO 1,2-ETHANEDIOL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.17 Å R-free 0.229 |
| 4EHZ The Jak1 kinase domain in complex with inhibitor Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.17 Å R-free 0.229 |
| 4EHZ The Jak1 kinase domain in complex with inhibitor Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.17 Å R-free 0.229 |
| 4EHZ The Jak1 kinase domain in complex with inhibitor Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
854–1154（301 aa）
Fragment：kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.17 Å R-free 0.229 |
| 4EI4 JAK1 kinase (JH1 domain) in complex with compound 20 Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：JH1 (kinase) domain (unp residues 854-1154)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.22 Å R-free 0.239 |
| 4EI4 JAK1 kinase (JH1 domain) in complex with compound 20 Deposited 2012-04-04 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：JH1 (kinase) domain (unp residues 854-1154)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0Q2 (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.22 Å R-free 0.239 |
| 4FK6 JAK1 kinase (JH1 domain) in complex with compound 72 Deposited 2012-06-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：JH1 (kinase) domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.20 Å R-free 0.251 |
| 4FK6 JAK1 kinase (JH1 domain) in complex with compound 72 Deposited 2012-06-12 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：JH1 (kinase) domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0UJ N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.20 Å R-free 0.251 |
| 4GS0 Crystal structure of SHP1 catalytic domain with JAK1 activation loop peptide Deposited 2012-08-27 | Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
1033–1036（4 aa）
Fragment：JAK1 activation loop phophomimetic (UNP Residues 1032-1037)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；0.2 M calcium acetate, 13% PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.195 |
| 4I5C The Jak1 kinase domain in complex with inhibitor Deposited 2012-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：Protein kinase 2 domain residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 4I5C The Jak1 kinase domain in complex with inhibitor Deposited 2012-11-28 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：Protein kinase 2 domain residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | C5I 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile × 1 EDO 1,2-ETHANEDIOL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K
|
Resolution 2.10 Å R-free 0.245 |
| 4IVB JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.90 Å R-free 0.221 |
| 4IVB JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.90 Å R-free 0.221 |
| 4IVC JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.35 Å R-free 0.263 |
| 4IVC JAK1 kinase (JH1 domain) in complex with the inhibitor (TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXYL)ACETONITRILE Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1J6 (trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.35 Å R-free 0.263 |
| 4IVD JAK1 kinase (JH1 domain) in complex with compound 34 Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.93 Å R-free 0.247 |
| 4IVD JAK1 kinase (JH1 domain) in complex with compound 34 Deposited 2013-01-22 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 15T 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；MES/PEG6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.93 Å R-free 0.247 |
| 4K6Z The Jak1 kinase domain in complex with compound 37 Deposited 2013-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：Jak1 kinase domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1Q3 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.73 Å R-free 0.297 |
| 4K77 JAK1 kinase (JH1 domain) in complex with compound 6 Deposited 2013-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：JH1 domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.40 Å R-free 0.251 |
| 4K77 JAK1 kinase (JH1 domain) in complex with compound 6 Deposited 2013-04-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：JH1 domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1Q4 4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；300 K；PEG 6000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.40 Å R-free 0.251 |
| 4L00 Crystal structure of the apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.203 |
| 4L00 Crystal structure of the apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.203 |
| 4L00 Crystal structure of the apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
Chain B
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.80 Å R-free 0.203 |
| 4L01 Crystal structure of the V658F apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Mutation：V658F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.233 |
| 4L01 Crystal structure of the V658F apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Mutation：V658F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.233 |
| 4L01 Crystal structure of the V658F apo Jak1 pseudokinase domain Deposited 2013-05-30 | Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
Chain B
561–860（300 aa）
Fragment：pseudokinase domain (UNP residues 561-860)
|
Mutation：V658F Mutation：V658F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
|
Resolution 1.90 Å R-free 0.233 |
| 5E1E Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
865–1154（290 aa）
Fragment：Protein kinase 2 domain residues 865-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | PEG DI(HYDROXYETHYL)ETHER × 1 5JG 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 2.30 Å R-free 0.268 |
| 5E1E Human JAK1 kinase in complex with compound 30 at 2.30 Angstroms resolution Deposited 2015-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
865–1154（290 aa）
Fragment：Protein kinase 2 domain residues 865-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5JG 6-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)-N-(piperidin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-7-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 2.30 Å R-free 0.268 |
| 5HX8 Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one Deposited 2016-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：catalytic domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 66P 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；100mM MES pH 6.25, 33 % PEG 6000
|
Resolution 2.20 Å R-free 0.240 |
| 5HX8 Jak1 complex with 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one Deposited 2016-01-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：catalytic domain, UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 66P 4-[(4-aminocyclohexyl)amino]-3-(1H-benzimidazol-2-yl)-1H-pyridin-2-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；100mM MES pH 6.25, 33 % PEG 6000
|
Resolution 2.20 Å R-free 0.240 |
| 5IXD Structure of human JAK1 FERM/SH2 in complex with IFN lambda receptor Deposited 2016-03-23 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
35–559（525 aa）
Fragment：UNP residues 35-559
|
Not recorded | CIT CITRIC ACID × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；0.1-0.2 M Ammonium Citrate tribasic pH 7, 5-15% PEG 3350
|
Resolution 2.85 Å R-free 0.282 |
| 5IXI Structure of human JAK1 FERM/SH2 in complex with IFNLR1/IL10RA chimera Deposited 2016-03-23 | Different construct Different oligomeric state Different experimental conditions Different structure-quality metrics | Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
35–559（525 aa）
Fragment：UNP residues 35-559
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M MES pH6.5, 0.2M MgCl2, 9% PEG4K, 25% ethylene glycol
|
Resolution 2.57 Å R-free 0.255 |
| 5KHW Crystal structure of JAK1 in complex with ADP Deposited 2016-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
841–1154（314 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；30% PEG1500, 8% MPD, 0.1M Tris pH 9.0
|
Resolution 2.47 Å R-free 0.231 |
| 5KHW Crystal structure of JAK1 in complex with ADP Deposited 2016-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
841–1154（314 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；30% PEG1500, 8% MPD, 0.1M Tris pH 9.0
|
Resolution 2.47 Å R-free 0.231 |
| 5KHX Crystal structure of JAK1 in complex with PF-4950736 Deposited 2016-06-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
841–1154（314 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 6TE ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；30% PEG 1500, 8% MPD, 0.1 M Tris pH 9.0
|
Resolution 2.40 Å R-free 0.242 |
| 5WO4 JAK1 complexed with compound 28 Deposited 2017-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | B7V 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100 mM MES pH 6.0, 30% (w/v) PEG 6000
|
Resolution 1.84 Å R-free 0.211 |
| 5WO4 JAK1 complexed with compound 28 Deposited 2017-08-01 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：UNP residues 854-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | B7V 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；100 mM MES pH 6.0, 30% (w/v) PEG 6000
|
Resolution 1.84 Å R-free 0.211 |
| 6AAH Crystal structure of JAK1 in complex with peficitinib Deposited 2018-07-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
865–1154（290 aa）
Fragment：UNP residues 865-1154
Chain B
865–1154（290 aa）
Fragment：UNP residues 865-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | 9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；buffer, salt, precipitant
|
Resolution 1.83 Å R-free 0.255 |
| 6BBU Crystal Structure of JAK1 in complex with compound 25 Deposited 2017-10-19 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
841–1154（314 aa）
Fragment：Protein kinase 2, residues 841-1154
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | D7D N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；250mM NaCl, 5mM TCEP, 10 mM ATP, 10 mM MgCl2, 30% PEG1500, 8% MPD, 0.1M Tris pH 9.0
|
Resolution 2.08 Å R-free 0.213 |
| 6C7Y Crystal structure of inhibitory protein SOCS1 in complex with JAK1 kinase domain Deposited 2018-01-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
869–1153（285 aa）
Fragment：kinase domain (UNP residues 869-1153)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2 EDO 1,2-ETHANEDIOL × 3 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；281 K；100mM HEPES pH 7.0, 14% (w/v) PEG8000, 100mM magnesium acetate, 2mM TCEP
|
Resolution 2.50 Å R-free 0.241 |
| 6DBN Jak1 with compound 23 Deposited 2018-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
841–1154（314 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | G4J [(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；0.1 M Tris pH 8.5, 6-9% MPD, 24-29% PEG-1500
|
Resolution 2.48 Å R-free 0.262 |
| 6ELR Human jak1 kinase domain in complex with compound 7 Deposited 2017-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BFK [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；282 K；2mM ligand, 27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0, 5 mM DTT
|
Resolution 1.80 Å R-free 0.205 |
| 6ELR Human jak1 kinase domain in complex with compound 7 Deposited 2017-09-29 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BFK [3-[[5-methyl-2-[[3-(4-methylpiperazin-1-yl)-5-methylsulfonyl-phenyl]amino]pyrimidin-4-yl]amino]phenyl]methanol × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；282 K；2mM ligand, 27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0, 5 mM DTT
|
Resolution 1.80 Å R-free 0.205 |
| 6GGH Human jak1 kinase domain in complex with inhibitor Deposited 2018-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
863–1154（292 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EYQ ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 1.70 Å R-free 0.262 |
| 6GGH Human jak1 kinase domain in complex with inhibitor Deposited 2018-05-03 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
863–1154（292 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EYQ ~{N}-[5-methyl-4-[7-[[(2~{R})-2-(4-methylpiperazin-1-yl)propanoyl]amino]-1~{H}-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；278 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 1.70 Å R-free 0.262 |
| 6HZU HUMAN JAK1 IN COMPLEX WITH LASW1393 Deposited 2018-10-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GYQ 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；30 % PEG6000_50
0.10 M MES pH 6.00
|
Resolution 2.20 Å R-free 0.265 |
| 6HZU HUMAN JAK1 IN COMPLEX WITH LASW1393 Deposited 2018-10-24 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GYQ 2-[4-[8-oxidanylidene-2-[(~{E})-(2-oxidanylidenepyridin-3-ylidene)amino]-7~{H}-purin-9-yl]cyclohexyl]ethanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；30 % PEG6000_50
0.10 M MES pH 6.00
|
Resolution 2.20 Å R-free 0.265 |
| 6N77 Structure of the human JAK1 kinase domain with compound 15 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KEJ N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.64 Å R-free 0.282 |
| 6N77 Structure of the human JAK1 kinase domain with compound 15 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KEJ N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.64 Å R-free 0.282 |
| 6N78 Structure of the human JAK1 kinase domain with compound 21 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KEP N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.83 Å R-free 0.261 |
| 6N79 Structure of the human JAK1 kinase domain with compound 20 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KES N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 2.27 Å R-free 0.270 |
| 6N7A Structure of the human JAK1 kinase domain with compound 39 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 2 KEV N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.33 Å R-free 0.207 |
| 6N7A Structure of the human JAK1 kinase domain with compound 39 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 KEV N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.33 Å R-free 0.207 |
| 6N7B Structure of the human JAK1 kinase domain with compound 38 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KEY N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.81 Å R-free 0.264 |
| 6N7C Structure of the human JAK1 kinase domain with compound 56 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KF1 N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.69 Å R-free 0.288 |
| 6N7C Structure of the human JAK1 kinase domain with compound 56 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KF1 N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.69 Å R-free 0.288 |
| 6N7D Structure of the human JAK1 kinase domain with compound 54 Deposited 2018-11-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KF4 N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.78 Å R-free 0.234 |
| 6RSB Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
854–1154（301 aa）
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | KGZ 1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-fluoranyl-piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；277 K；0.1M MES, 25-35% PEG 6000
|
Resolution 1.80 Å R-free 0.354 |
| 6RSC Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
854–1154（301 aa）
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | KH5 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；0.1 M MES pH5.6 25-30% PEG6000
|
Resolution 1.85 Å R-free 0.280 |
| 6RSD Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KH8 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；277 K；0.1M MES, 25-35% PEG6000
|
Resolution 1.76 Å R-free 0.238 |
| 6RSD Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KH8 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；277 K；0.1M MES, 25-35% PEG6000
|
Resolution 1.76 Å R-free 0.238 |
| 6RSE Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KHH methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；277 K；0.1M MES. 25-35% PEG6000
|
Resolution 1.80 Å R-free 0.303 |
| 6RSE Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | KHH methyl ~{N}-[4-aminocarbonyl-1-[(3~{R},4~{R})-4-(cyanomethyl)-1-[(4-ethenyl-2-fluoranyl-5-oxidanyl-phenyl)methyl]-3-fluoranyl-piperidin-4-yl]pyrazol-3-yl]carbamate × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.6；277 K；0.1M MES. 25-35% PEG6000
|
Resolution 1.80 Å R-free 0.303 |
| 6RSH Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
854–1154（301 aa）
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | KHE 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；0.1M MES, 25-35% PEG600
|
Resolution 1.71 Å R-free 0.311 |
| 6SM8 Human jak1 kinase domain in complex with inhibitor Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | LKT 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 1.85 Å R-free 0.241 |
| 6SM8 Human jak1 kinase domain in complex with inhibitor Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | LKT 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 1.85 Å R-free 0.241 |
| 6SMB Human jak1 kinase domain in complex with inhibitor Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | LKQ ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 2.04 Å R-free 0.265 |
| 6SMB Human jak1 kinase domain in complex with inhibitor Deposited 2019-08-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | LKQ ~{N}-[3-[2-[(3-methoxy-1-methyl-pyrazol-4-yl)amino]-5-methyl-pyrimidin-4-yl]-1~{H}-indol-7-yl]-2-methyl-pyridine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；27% (m/v) PEG6000, 0.1 M MES/NaOH pH 6.0 and 5 mM DTT
|
Resolution 2.04 Å R-free 0.265 |
| 6TPE Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
864–1154（291 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NTW 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；NULL
|
Resolution 2.87 Å R-free 0.298 |
| 6TPE Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
864–1154（291 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NTW 2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；NULL
|
Resolution 2.87 Å R-free 0.298 |
| 6TPF Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
864–1154（291 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NTQ (1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；NULL
|
Resolution 2.31 Å R-free 0.327 |
| 6TPF Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
864–1154（291 aa）
Fragment：KINASE DOMAIN
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NTQ (1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；NULL
|
Resolution 2.31 Å R-free 0.327 |
| 6W8L Crystal structure of JAK1 kinase with compound 10 Deposited 2020-03-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
841–1154（314 aa）
Fragment：kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R4S N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 8；298 K；0.1 M Tris pH 8.5, 6-9% MPD, 24-29% PEG-1500
|
Resolution 2.11 Å R-free 0.226 |
| 8EXJ Crystal structure of PTP1B D181A/Q262A phosphatase domain in complex with a JAK1 activation loop phosphopeptide Deposited 2022-10-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
1027–1042（16 aa）
Fragment：residues 1027-1042 of JAK1
|
Not recorded | PO4 PHOSPHATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；281.15 K；12% Peg 4K, 0.1 M Calcium acetate, 0.05 M MES (pH 6.5)
|
Resolution 2.30 Å R-free 0.238 |
| 8S85 Crystal structure of JAK1 JH1 domain in complex with an inhibitor Deposited 2024-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1H5R ~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine × 1 NA SODIUM ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.75 Å R-free 0.250 |
| 8S85 Crystal structure of JAK1 JH1 domain in complex with an inhibitor Deposited 2024-03-05 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
854–1154（301 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | A1H5R ~{N}-(2-ethylphenyl)-~{N},1-dimethyl-imidazo[4,5-c]pyridin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M MES pH 5-6 and 25-35% PEG 6000
|
Resolution 1.75 Å R-free 0.250 |
49 other PDB entries and 85 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | JAK1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 2–548； UniProt 31–577 |
