4gs0

Crystal structure of SHP1 catalytic domain with JAK1 activation loop peptide

Method: X-RAY DIFFRACTION D_max: 105.8 Å Quality: GOOD

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

Tyrosine-protein phosphatase non-receptor type 6

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain A； UniProt 243–528	Fragment：Phosphatase domain (UNP Residues 242-528)	No other associated polymer	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
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain B； UniProt 243–528	Fragment：Phosphatase domain (UNP Residues 242-528)	Tyrosine-protein kinase JAK1 × 1 （P23458）	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

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 4GS0	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1FPR CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN THE CATALYTIC DOMAIN OF SHP-1 AND AN IN VITRO PEPTIDE SUBSTRATE PY469 DERIVED FROM SHPS-1. Deposited 2000-08-31	Different construct Different mutation/modification Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 243–526（284 aa） Fragment：CATALYTIC DOMAIN	Mutation：C455S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；ammonium sulfate, pH 8.5, VAPOR DIFFUSION, temperature 277K	Resolution 2.50 Å R-free 0.303
1FPR CRYSTAL STRUCTURE OF THE COMPLEX FORMED BETWEEN THE CATALYTIC DOMAIN OF SHP-1 AND AN IN VITRO PEPTIDE SUBSTRATE PY469 DERIVED FROM SHPS-1. Deposited 2000-08-31	Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric	Chain A 243–526（284 aa） Fragment：CATALYTIC DOMAIN	Mutation：C455S	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；277 K；ammonium sulfate, pH 8.5, VAPOR DIFFUSION, temperature 277K	Resolution 2.50 Å R-free 0.303
1GWZ CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE PROTEIN TYROSINE PHOSPHATASE SHP-1 Deposited 1998-08-22	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 243–541（299 aa） Fragment：CATALYTIC DOMAIN	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；pH 7.5	Resolution 2.50 Å R-free 0.293
1X6C Solution structures of the SH2 domain of human protein-tyrosine phosphatase SHP-1 Deposited 2005-05-17	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 110–214（105 aa） Fragment：SH2 domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient NMR sample composition 1mM SH2 domain U-15N, 13C; 20mM d-Tris HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 10% D2O \| 90% H2O/10% D2O	Resolution not provided
2B3O Crystal structure of human tyrosine phosphatase SHP-1 Deposited 2005-09-20	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 1–532（532 aa） Fragment：SHP-1	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；PEG 800, DTT, HEPES, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K	Resolution 2.80 Å R-free 0.296
2RMX Solution structure of the SHP-1 C-terminal SH2 domain complexed with a tyrosine-phosphorylated peptide from NKG2A Deposited 2007-11-30	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 110–214（105 aa） Fragment：SH2 domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7.4；Ionic strength (raw mmCIF value) 120；Pressure ambient NMR sample composition 0.8mM [U-13C; U-15N] SHP-1 C-terminal SH2 domain; 0.8mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2YU7 Solution structure of the SHP-1 C-terminal SH2 domain complexed with a tyrosine-phosphorylated peptide from NKG2A Deposited 2007-04-05	Different construct Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 110–214（105 aa） Fragment：SH2 domain	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 7.4；296 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient NMR measurement conditions pH 7.4；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient NMR sample composition 0.89mM SHP1 SH2 domain U-15N,13C; 0.89mM NKG2A peptide; 20mM d-Tris-HCl (pH 7.4); 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O \| 90% H2O/10% D2O	Resolution not provided
3PS5 Crystal structure of the full-length Human Protein Tyrosine Phosphatase SHP-1 Deposited 2010-11-30	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 1–595（595 aa）	Mutation：C453S	SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；2.5 ul of SHP-1 at 3.5 mg/ml in 25mM Tris-HCl, beta-mercaptoethanol, 1mM EDTA mixed with 2.5 ul of 1.8M ammonium sulfate, 0.1M glycine, 0.1M Tris-HCl, with the addition of 0.5 ul 14mM deoxy Big Chap to form the final drop., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K	Resolution 3.10 Å R-free 0.276
3PS5 Crystal structure of the full-length Human Protein Tyrosine Phosphatase SHP-1 Deposited 2010-11-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 1–595（595 aa）	Mutation：C453S	SO4 SULFATE ION × 10	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；278 K；2.5 ul of SHP-1 at 3.5 mg/ml in 25mM Tris-HCl, beta-mercaptoethanol, 1mM EDTA mixed with 2.5 ul of 1.8M ammonium sulfate, 0.1M glycine, 0.1M Tris-HCl, with the addition of 0.5 ul 14mM deoxy Big Chap to form the final drop., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K	Resolution 3.10 Å R-free 0.276
4GRY Crystal structure of SHP1 catalytic domain with SO4 Deposited 2012-08-27	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 243–528（286 aa） Fragment：Phosphatase domain UNP Residues 242-528	Mutation：C453S	SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；0.1 M MES pH 6.5, 1.5 M ammonium sulfate, 3% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.70 Å R-free 0.231
4GRZ Crystal structure of SHP1 catalytic domain with PO4 Deposited 2012-08-27	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 243–528（286 aa） Fragment：Phosphatase domain UNP Residues 242-528	Mutation：C453S	PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；0.2 M ammonium phosphate, 12% PEG2000 , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.37 Å R-free 0.189
4HJP SHP-1 catalytic domain WPD loop open Deposited 2012-10-13	Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 243–528（286 aa） Fragment：Phosphatase domain (UNP Residues 242-528)	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M HEPES pH 7.5, 1.0 M tri-sodium citrate, 2-4% 1-propanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.40 Å R-free 0.186
4HJQ SHP-1 catalytic domain WPD loop closed Deposited 2012-10-13	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 243–528（286 aa） Fragment：Phosphatase domain (UNP Residues 242-528)	Mutation：C453S	PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M HEPES pH7.5, 20 mM MgCl2, 28% sodium polyacrylate 5100 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.80 Å R-free 0.202
4HJQ SHP-1 catalytic domain WPD loop closed Deposited 2012-10-13	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 243–528（286 aa） Fragment：Phosphatase domain (UNP Residues 242-528)	Mutation：C453S	PO4 PHOSPHATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；0.1 M HEPES pH7.5, 20 mM MgCl2, 28% sodium polyacrylate 5100 , VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.80 Å R-free 0.202
6SM5 MbC/SHP1-C-SH2 complex Deposited 2019-08-21	Different construct Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–214（115 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；291 K；0.2 M sodium citrate tribasic, 0.1 M bistros propane 8.4 and 20 % PEG 3350	Resolution 2.75 Å R-free 0.276
8YHI The Crystal Structure of SHP1 from Biortus. Deposited 2024-02-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 243–528（286 aa）	Not recorded	SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1M Hepes pH7.5, 2% PEG 400, 2.0M (NH4)2SO4	Resolution 1.75 Å R-free 0.227

13 other PDB entries and 16 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	PTN6_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 23–308； UniProt 243–528 Author chain B； PDBConstruct 23–308； UniProt 243–528

Tyrosine-protein kinase JAK1

OrganismNot specified

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
2	Protein heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain C； UniProt 1033–1036	Fragment：JAK1 activation loop phophomimetic (UNP Residues 1032-1037) Non-standard monomer：Yes (specific site not provided by mmCIF)	Tyrosine-protein phosphatase non-receptor type 6 × 1 （P29350）	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

Other States of the Same Protein in the Database

Other PDB	Difference from Current Entry 4GS0	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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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
4I5C The Jak1 kinase domain in complex with inhibitor Deposited 2012-11-28	Different construct 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 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 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 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 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 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 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 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 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 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 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 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)	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 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 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 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 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 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 mutation/modification 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 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 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 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 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
5L04 STRUCTURE OF INTERFERON LAMBDA 1 RECEPTOR WITH HUMAN KINASE JAK1 Deposited 2016-07-26	Different construct Different mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 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 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	2
Chains and sequence ranges	Author chain C； PDBConstruct 1–4； UniProt 1033–1036

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

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

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

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	4gs0
Deposition date deposition_date	2012-08-27
Structure title title	Crystal structure of SHP1 catalytic domain with JAK1 activation loop peptide
Keywords keywords	protein-protein complex, Phosphatase domain, Hydrolase, HYDROLASE-TRANSFERASE complex; HYDROLASE/TRANSFERASE
Experimental Method method	X-RAY DIFFRACTION

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

Radius of gyration Rg (Guinier) rg_guinier	28.09 Å
Radius of gyration Rg (electron density) rg_electron	28.17 Å
Forward intensity I(0) i0	64569900.00
Molecular weight molecular_weight	61988.0 kDa
Excluded volume excluded_volume	77180 Å³
Envelope volume envelope_volume	96777 Å³
Hydration-shell volume shell_volume	29657 Å³
Envelope diameter envelope_diameter	112.9 Å
Shell Rg shell_rg	34.04 Å
Envelope Rg envelope_rg	28.72 Å
Shape Rg shape_rg	28.16 Å
Total Rg total_rg	28.79 Å
Total atoms total_atoms	4358
Residues n_residues	540
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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

Maximum dimension Dmax dmax	105.8 Å
Rg (real space) rg_real	28.32 Å
Rg uncertainty (real space) rg_real_error	1.00 Å
I(0) (real space) i0_real	6.4570e+07
I(0) uncertainty (real space) i0_real_error	9.3690e+05
Rg (reciprocal space) rg_reciprocal	28.25 Å
I(0) (reciprocal space) i0_reciprocal	64570000.0000
Solution quality estimate total_estimate	0.7936
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	28.3 Å
Skewness Skewness skewness	0.579
Kurtosis Kurtosis kurtosis	-0.019
Angular range angular_range	— – 0.2800 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	17560000.0000
Real-space data points n_real_points	57
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.557; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.660; Smooth: 0.980

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Description description	Tyrosine-protein phosphatase non-receptor type 6
Molecular weight formula_weight	35386.9 kDa
EC 编号 ec_number	3.1.3.48
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4734

MHHHHHHGSLVPRSENLYFQGSGFWEEFESLQKQEVKNLHQRLEGQRPENKGKNRYKNILPFDHSRVILQGRDSNIPGSDYINANYIKNQLLGPDENAKTYIASQGCLEATVNDFWQMAWQENSRVIVMTTREVEKGRNKCVPYWPEVGMQRAYGPYSVTNCGEHDTTEYKLRTLQVSPLDNGDLIREIWHYQYLSWPDHGVPSEPGGVLSFLDQINQRQESLPHAGPIIVHCSAGIGRTGTIIVIDMLMENISTKGLDCDIDIQKTIQMVRAQRSGMVQTEAQYKFIYVAIAQFIETTKKKLEVLQS

来源 Source

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

Entity 2 Entity 2 polymer

Description description	Tyrosine-protein kinase JAK1
Molecular weight formula_weight	550.5 kDa
EC 编号 ec_number	2.7.10.2
Source method src_method	syn
Copy count entity_count	1

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	C

XXYX

Entity 3 Entity 3 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	287

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7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

Domain ID domain_id	4gs0A00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	190 — Protein-Tyrosine Phosphatase; Chain A
Homologous superfamily homologous superfamily	10 — Protein tyrosine phosphatase superfamily

Domain ID domain_id	4gs0B00
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	190 — Protein-Tyrosine Phosphatase; Chain A
Homologous superfamily homologous superfamily	10 — Protein tyrosine phosphatase superfamily

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8. Citations (1)

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Unit-cell length a length_a	43.935 Å
Unit-cell length b length_b	43.935 Å
Unit-cell length c length_c	258.112 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	120.00 °
Molecules per unit cell Z z_pdb	6

Space group space_group	P 31
Space-group number int_tables_number	144
Crystal system crystal_system	—

Resolution resolution	1.796 Å
Low-resolution limit resolution_low	43.019 Å
R factor r_factor	0.1634
R_work r_work	0.1617
R_free r_free	0.1953

fit	/app/data/saxs_computation/gs/4gs0/4gs0.fit
pddf	/app/data/pr_computation/gs/4gs0/4gs0.pr.out
profile	/app/data/saxs_computation/gs/4gs0/4gs0.dat

Crystal structure of SHP1 catalytic domain with JAK1 activation loop peptide

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

Tyrosine-protein phosphatase non-receptor type 6

State in the Current Structure

Other States of the Same Protein in the Database

Tyrosine-protein kinase JAK1

State in the Current Structure

Other States of the Same Protein in the Database

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

2. Structure Basics 2. Structure Basics

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

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

5. Crystallography and Experiment 5. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

Refinement Refinement

Diffraction experiment Diffraction

6. Entities and Polymers Entities & Polymers (3)

Entity 1 Entity 1 polymer

Polymer Polymer

来源 Source

Entity 2 Entity 2 polymer

Polymer Polymer

Entity 3 Entity 3 water

7. Fold Classification (SCOP + CATH) 2 domains

CATH v4.4 (2 domains)

8. Citations (1)

9. Files and Curves (10)

Files (7)

Curves (3)