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6rsd

Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class

Method: X-RAY DIFFRACTION Dmax: 98.8 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Tyrosine-protein kinase JAK1

Homo sapiens

UniProt P23458

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 854–1154 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 854–1154 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

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 6RSD 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 ligand/ion 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 ligand/ion 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 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 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 oligomeric state Different ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different ligand/ion 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 mutation/modification Different ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion 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 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 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 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
5L04 STRUCTURE OF INTERFERON LAMBDA 1 RECEPTOR WITH HUMAN KINASE JAK1 Deposited 2016-07-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 31–577（547 aa） Fragment：unp residues 31-577
Not recorded No recorded non-water small molecule 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
5WO4 JAK1 complexed with compound 28 Deposited 2017-08-01 Different construct 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 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 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 oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
6RSE Structure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class Deposited 2019-05-21 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 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 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 84 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 2–302； UniProt 854–1154 Author chain B； PDBConstruct 2–302； UniProt 854–1154

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

SAXS scattering curve SAXS Profile

SAXS profile for 6rsd

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6rsd
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6rsd
Deposition date deposition_date2019-05-21
Structure title titleStructure based optimization of JAK1-ATP binding pocket Inhibitors in the aminopyrazole class
Keywords keywordsInhibitor, Complex, TRANSFERASE; TRANSFERASE
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier30.61 Å
Radius of gyration Rg (electron density) rg_electron30.18 Å
Forward intensity I(0) i070345000.00
Molecular weight molecular_weight66722.0 kDa
Excluded volume excluded_volume83835 ų
Envelope volume envelope_volume104820 ų
Hydration-shell volume shell_volume29946 ų
Envelope diameter envelope_diameter103.1 Å
Shell Rg shell_rg36.17 Å
Envelope Rg envelope_rg30.04 Å
Shape Rg shape_rg30.19 Å
Total Rg total_rg30.71 Å
Total atoms total_atoms4687
Residues n_residues563
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax98.8 Å
Rg (real space) rg_real30.74 Å
Rg uncertainty (real space) rg_real_error0.64 Å
I(0) (real space) i0_real7.0350e+07
I(0) uncertainty (real space) i0_real_error1.0380e+06
Rg (reciprocal space) rg_reciprocal30.69 Å
I(0) (reciprocal space) i0_reciprocal70340000.0000
Solution quality estimate total_estimate0.8744
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary28.5 Å
Skewness Skewness skewness0.364
Kurtosis Kurtosis kurtosis-0.661
Angular range angular_range— – 0.2600 Å−1
Current regularization parameter α current_alpha0.0001
Highest regularization parameter α highest_alpha23840000.0000
Real-space data points n_real_points53
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.874; Smooth: 0.894
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd6rsda_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.0 — automated matches
Domain ID domain_idd6rsdb_
Class classd — Alpha and beta proteins (a+b)
Fold Fold foldd.144 — Protein kinase-like (PK-like)
Superfamily Superfamily superfamilyd.144.1 — Protein kinase-like (PK-like)
Family Family familyd.144.1.0 — automated matches
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8. Citations (1)

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9. Files and Curves (10)