8s9a

Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279

Method: X-RAY DIFFRACTION D_max: 114.6 Å Quality: GOOD

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

Non-receptor tyrosine-protein kinase TYK2

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 575–869	Not recorded	ZSB (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 ACT ACETATE ION × 3 EDO 1,2-ETHANEDIOL × 5	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations	Resolution 1.83 Å R-free 0.224
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 575–869	Not recorded	ZSB (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 ACT ACETATE ION × 2 EDO 1,2-ETHANEDIOL × 2	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations	Resolution 1.83 Å R-free 0.224
3	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain C； UniProt 575–869	Not recorded	ZSB (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 ACT ACETATE ION × 3 EDO 1,2-ETHANEDIOL × 4	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations	Resolution 1.83 Å R-free 0.224

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 8S9A	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
3LXN Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 Deposited 2010-02-25	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 888–1182（295 aa） Fragment：Kinase Domain	Mutation：C936A, Q969A, E971A, K972A, C1142A Non-standard monomer：Yes (specific site not provided by mmCIF)	MI1 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；10% Ethanol, 0.1 M Tris, 0.3 M magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.50 Å R-free 0.286
3LXP Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 Deposited 2010-02-25	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 888–1182（295 aa） Fragment：Kinase Domain	Mutation：C936A, Q969A, E971A, K972A, C1142A Non-standard monomer：Yes (specific site not provided by mmCIF)	IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；10% Ethanol, 0.1 M Tris, and 0.3 M magnesium chloride, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.65 Å R-free 0.229
3NYX Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor Deposited 2010-07-15	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 885–1176（292 aa） Fragment：kinase domain JH1	Mutation：Asp1023Asn	TZ1 N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide × 1 DTT 2,3-DIHYDROXY-1,4-DITHIOBUTANE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 0；293 K；PEG3350, sodium acetate, pH 0.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.50 Å R-free 0.275
3NZ0 Non-phosphorylated TYK2 kinase with CMP6 Deposited 2010-07-15	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 885–1176（292 aa） Fragment：Kinase domain JH1	Mutation：Asp1023Asn	IZA 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 0；293 K；KSCN, PEG3350, hexafluoro-2-propanol, pH 0.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.00 Å R-free 0.253
3ZON Human TYK2 pseudokinase domain bound to a kinase inhibitor Deposited 2013-02-22	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 541–873（333 aa） Fragment：PSEUDOKINASE DOMAIN, RESIDUES 541-873	Not recorded	IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；0.1M MES PH 6.5, 12%(W/V) PEG 20000	Resolution 2.15 Å R-free 0.268
4GFO TYK2 kinase (JH1 domain) with 2,6-DICHLORO-N-(2-OXO-2,5-DIHYDROPYRIDIN-4-YL)BENZAMIDE Deposited 2012-08-03	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 884–1176（293 aa） Fragment：JH1 domain, UNP residues 884-1176	Mutation：D1023N	SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1 0X2 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；300 K；2 M ammonium sulfate, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 300K	Resolution 2.30 Å R-free 0.287
4GIH Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE Deposited 2012-08-08	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 885–1176（292 aa） Fragment：Kinase domain, UNP residues 885-1176	Mutation：C936A, Q969A, E971A, K972A, D1023N, C1142A	0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.00 Å R-free 0.217
4GII Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide Deposited 2012-08-08	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 885–1176（292 aa） Fragment：Kinase domain, UNP residues 885-1176	Mutation：C936A,Q969A,E971A,K972A,D1023N,C1142A	0X6 2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.31 Å R-free 0.252
4GJ2 Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide Deposited 2012-08-09	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 885–1176（292 aa） Fragment：Kinase domain, UNP residues 696-1022	Mutation：C936A,Q969A,E971A,K972A,D1023N,C1142A	0XH 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.40 Å R-free 0.237
4GJ3 Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide Deposited 2012-08-09	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 885–1176（292 aa） Fragment：Kinase domain, UNP residues 885-1176	Mutation：C936A,Q969A,E971A,K972A,D1023N,C1142A	0XP 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.50 Å R-free 0.260
4GVJ Tyk2 (JH1) in complex with adenosine di-phosphate Deposited 2012-08-30	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 885–1176（292 aa） Fragment：Kinase domain, UNP residues 885-1176	Mutation：C936A, Q969A, E971A, K972A, C1142A	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；291 K；20-30% w/v PEG 3350, 0.2M Mg sulfate, 0.1M MES , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K	Resolution 2.03 Å R-free 0.231
4OLI The pseudokinase/kinase protein from JAK-family member TYK2 Deposited 2014-01-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 566–1187（622 aa）	Mutation：D1023N	2TT 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.4；291 K；15% PEG monomethylether 2000, HEPES pH 7.4 0.1 M, 1mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 291K	Resolution 2.80 Å R-free 0.257
4PO6 Crystal structure of the human TYK2 FERM and SH2 domains with an IFNAR1 intracellular peptide Deposited 2014-02-25	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 23–583（561 aa） Fragment：unp residues 23-583	Not recorded	GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 7；293 K；0.1 M Tris HCl pH 7.0, 0.2 M MgCl2, and 8-12% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.99 Å R-free 0.234
4PY1 Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine Deposited 2014-03-25	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 888–1182（295 aa）	Mutation：C936A, Q969A, E971A, K972A, C1142A Non-standard monomer：Yes (specific site not provided by mmCIF)	2YK 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.1 M Bis-tris pH 5.5, 250 mM NaCl, 10 mM TCEP, 33-40% PEG-3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.16 Å R-free 0.236
4WOV CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE Deposited 2014-10-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN (UNP residues 575-869)	Not recorded	3SM 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；30% PEG5000 (methyl ether), 200 mM ammonium sulfate and 100 mM sodium cacodylate buffer, pH 6.5	Resolution 1.80 Å R-free 0.214
4WOV CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE Deposited 2014-10-16	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN (UNP residues 575-869)	Not recorded	3SM 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；30% PEG5000 (methyl ether), 200 mM ammonium sulfate and 100 mM sodium cacodylate buffer, pH 6.5	Resolution 1.80 Å R-free 0.214
4WOV CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH BMS-066 AKA 2-METHOXY-N-({6-[3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0, 6]DODECA-1(9),2(6),4,7,11-PENTAEN-11-YL]PYRIDIN-2-YL}METHY L)ACETAMIDE Deposited 2014-10-16	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 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN (UNP residues 575-869) Chain B 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN (UNP residues 575-869)	Not recorded	3SM 2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide × 2 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；30% PEG5000 (methyl ether), 200 mM ammonium sulfate and 100 mM sodium cacodylate buffer, pH 6.5	Resolution 1.80 Å R-free 0.214
5C01 Crystal Structure of kinase Deposited 2015-06-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 556–871（316 aa） Fragment：pseudokinase domain	Not recorded	UNL UNKNOWN LIGAND × 1 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	Resolution 2.15 Å R-free 0.240
5C01 Crystal Structure of kinase Deposited 2015-06-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 556–871（316 aa） Fragment：pseudokinase domain	Not recorded	UNL UNKNOWN LIGAND × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	Resolution 2.15 Å R-free 0.240
5C03 Crystal Structure of kinase Deposited 2015-06-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 556–871（316 aa）	Not recorded	AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	Resolution 1.90 Å R-free 0.218
5C03 Crystal Structure of kinase Deposited 2015-06-12	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 556–871（316 aa）	Not recorded	AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	Resolution 1.90 Å R-free 0.218
5F1Z Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one Deposited 2015-12-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 884–1176（293 aa）	Not recorded	5U3 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	Resolution 2.65 Å R-free 0.310
5F20 Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one Deposited 2015-12-01	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 884–1176（293 aa）	Not recorded	5U4 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	Resolution 2.91 Å R-free 0.288
5TKD CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE Deposited 2016-10-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa） Fragment：pseudo kinase domain (UNP residues 575-869)	Not recorded	7GL 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K	Resolution 1.92 Å R-free 0.215
5TKD CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE Deposited 2016-10-06	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa） Fragment：pseudo kinase domain (UNP residues 575-869)	Not recorded	7GL 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K	Resolution 1.92 Å R-free 0.215
5TKD CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH 6-[(3,5-DIMETHYLPHE NYL)AMINO]-8- (METHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBO XAMIDE Deposited 2016-10-06	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 575–869（295 aa） Fragment：pseudo kinase domain (UNP residues 575-869) Chain B 575–869（295 aa） Fragment：pseudo kinase domain (UNP residues 575-869)	Not recorded	7GL 6-[(3,5-dimethylphenyl)amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；pH 6.5；298 K	Resolution 1.92 Å R-free 0.215
5WAL Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model Deposited 2017-06-26	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 884–1176（293 aa）	Mutation：C936A, Q969A, E971A, K972A, S1016A, C1142A, D1023N	9ZS N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5	Resolution 2.45 Å R-free 0.243
6AAM Crystal structure of TYK2 in complex with peficitinib Deposited 2018-07-18	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 888–1182（295 aa）	Mutation：D1023N, I1114L,K972A,E971A,Q969A,C936A,C1142A	9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；277 K；0.1M Bis-Tris pH7.5, 0.2M sodium acetate, 10% glycerol, 20% PEG3350	Resolution 1.98 Å R-free 0.238
6DBK Tyk2 with compound 8 Deposited 2018-05-03	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	G5D 4-({4-[(1S,4S)-5-(cyanoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl}amino)-N-ethylbenzamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.00 Å R-free 0.249
6DBM Tyk2 with compound 23 Deposited 2018-05-03	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A 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 bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.37 Å R-free 0.264
6NSL CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE Deposited 2019-01-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa） Fragment：residues 575-869	Not recorded	KZJ 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；200 mM ammonium sulfate, and 100 mM sodium cacodylate buffer, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.15 Å R-free 0.213
6NSL CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound-6c AKA 6-((1-(4-CYANOPHENY L)-2-OXO-1,2-DIHYDRO-3-PYRIDINYL)AMINO)-N-CYCLOPROPYL-8-(M ETHYLAMINO)IMIDAZO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE Deposited 2019-01-25	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa） Fragment：residues 575-869	Not recorded	KZJ 6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；200 mM ammonium sulfate, and 100 mM sodium cacodylate buffer, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.15 Å R-free 0.213
6NZE CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE Deposited 2019-02-13	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 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869 Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	L8Y 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide × 2 SO4 SULFATE ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM HEPES buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 1.96 Å R-free 0.227
6NZF CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_5 AKA 4-[(2-CARBAMOYLPHEN YL)AMINO]-6-[(5-FLUOROPYRIDIN-2-YL)AMINO]-N-METHYLPYRIDINE -3-CARBOXAMIDE Deposited 2019-02-13	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 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869 Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	L91 6-[(5-fluoropyridin-2-yl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide × 2 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM HEPES buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.39 Å R-free 0.231
6NZH CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_40 AKA 6-cyclopropaneamido-4-[(2-methanesulfonylphenyl)amino]-N-methylpyridine-3-carboxamide Deposited 2019-02-13	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 575–869（295 aa） Chain B 575–869（295 aa）	Not recorded	L9A 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM HEPES buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.73 Å R-free 0.215
6NZP CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE Deposited 2019-02-14	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 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869 Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB7 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.35 Å R-free 0.238
6NZP CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE Deposited 2019-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB7 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.35 Å R-free 0.238
6NZP CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE Deposited 2019-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB7 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.35 Å R-free 0.238
6NZQ CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE Deposited 2019-02-14	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 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869 Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB4 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；200 mM ammonium sulfate, and 100 mM Sodium Cacodylate, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.11 Å R-free 0.237
6NZQ CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE Deposited 2019-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB4 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；200 mM ammonium sulfate, and 100 mM Sodium Cacodylate, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.11 Å R-free 0.237
6NZQ CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_29 AKA 6-[(5-FLUORO-4-METH YLPYRIDIN-2-YL)AMINO]-4-({2-METHOXY-3-[(PYRIDIN-2-YLMETHYL )CARBAMOYL]PHENYL}AMINO)-N-METHYLPYRIDINE-3-CARBOXAMIDE Deposited 2019-02-14	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa） Fragment：Pseudo kinase domain, residues 575-869	Not recorded	LB4 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；200 mM ammonium sulfate, and 100 mM Sodium Cacodylate, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.11 Å R-free 0.237
6NZR CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH Compound_12 AKA 4-[(2-methanesulfonylphenyl)amino]-N-(H3)methyl-6-[(pyridin-2- yl)amino]pyridazine-3-carboxamide Deposited 2019-02-14	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 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN, residues 575-869 Chain B 575–869（295 aa） Fragment：PSEUDO KINASE DOMAIN, residues 575-869	Not recorded	LAJ N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；200 mM ammonium sulfate, and 100 mM Sodium Cacodylate, pH 6.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.56 Å R-free 0.229
6OVA Crystal Structure of TYK2 with novel pyrrolidinone inhibitor Deposited 2019-05-07	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 884–1176（293 aa） Fragment：residues 884-1176	Not recorded	N9G 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	Resolution 2.50 Å R-free 0.251
6VNS Crystal structure of TYK2 kinase with compound 13 Deposited 2020-01-29	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	R5D (1R,2R)-2-cyano-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]cyclopropane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.09 Å R-free 0.231
6VNV Crystal structure of TYK2 kinase with compound 14 Deposited 2020-01-29	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	R4Y (1S,2S)-2-cyano-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]cyclopropane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.15 Å R-free 0.238
6VNX Crystal structure of TYK2 kinase with compound 19 Deposited 2020-01-29	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	R4V (1S)-2,2-difluoro-N-[(1S,5R,6R)-3-{5-fluoro-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.18 Å R-free 0.238
6VNY Crystal structure of TYK2 kinase with compound 10 Deposited 2020-01-29	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A 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 bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.30 Å R-free 0.229
6X8F Crystal structure of TYK2 with Compound 11 Deposited 2020-06-01	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	UWP [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.15 Å R-free 0.255
6X8F Crystal structure of TYK2 with Compound 11 Deposited 2020-06-01	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 C 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	UWP [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.15 Å R-free 0.255
6X8G Crystal structure of TYK2 with Compound 22 Deposited 2020-06-01	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 888–1182（295 aa） Fragment：kinase domain	Mutation：C936A, C1142A, Q969A, E971A, K972A Non-standard monomer：Yes (specific site not provided by mmCIF)	UWM trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile × 1	X-RAY DIFFRACTION X-ray crystallization conditions EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	Resolution 2.21 Å R-free 0.244
7AX4 Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide. Deposited 2020-11-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa）	Not recorded	NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；25.5% w/v PEG 4000, 0.21 M calcium chloride, 0.10 M Tris pH 8.5	Resolution 2.12 Å R-free 0.229
7AX4 Human TYK2 pseudokinase domain (575-869) in complex with 5-(4-Fluoro-phenyl)-2-ureido-thiophene-3-carboxylic acid amide. Deposited 2020-11-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa）	Not recorded	NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；25.5% w/v PEG 4000, 0.21 M calcium chloride, 0.10 M Tris pH 8.5	Resolution 2.12 Å R-free 0.229
7K7O CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide Deposited 2020-09-23	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 575–869（295 aa） Fragment：TYK2-JH2 DOMAIN Chain B 575–869（295 aa） Fragment：TYK2-JH2 DOMAIN	Not recorded	VZJ 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.82 Å R-free 0.252
7K7Q CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-12 AKA:6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide Deposited 2020-09-23	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 575–869（295 aa） Fragment：TYK2-JH2 DOMAIN Chain B 575–869（295 aa） Fragment：TYK2-JH2 DOMAIN	Not recorded	VZG 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；200 mM ammonium sulfate, and 100 mM Cacodylate buffer, pH 7.5, 30%(W/V) PEG 5000 (Methyl Ether)	Resolution 2.27 Å R-free 0.215
7UYR Crystal structure of TYK2 kinase domain in complex with compound 12 Deposited 2022-05-07	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 889–1177（289 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	OVI 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	Resolution 2.15 Å R-free 0.259
7UYS Crystal structure of TYK2 kinase domain in complex with compound 16 Deposited 2022-05-07	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 889–1177（289 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	OVC 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	Resolution 2.15 Å R-free 0.272
7UYT Crystal structure of TYK2 kinase domain in complex with compound 25 Deposited 2022-05-07	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 889–1177（289 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	OV5 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	Resolution 2.14 Å R-free 0.293
7UYU Crystal structure of TYK2 kinase domain in complex with compound 30 Deposited 2022-05-07	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 889–1177（289 aa） Fragment：KINASE DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	OV0 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	Resolution 2.05 Å R-free 0.257
8EXN Crystal structure of PTP1B D181A/Q262A phosphatase domain with TYK2 activation loop phosphopeptide Deposited 2022-10-25	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 D 1048–1062（15 aa） Fragment：residues 1048-1062 of TYK2	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；0.2 M Calcium Acetate, 12.5% PEG 4K, 0.05 M MES (pH 6.5)	Resolution 2.15 Å R-free 0.241
8EYC Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with TYK2 activation loop phosphopeptide Deposited 2022-10-26	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 C 1048–1062（15 aa） Fragment：residues 1048-1062 of TYK2	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；281.15 K；14% PEG 8K, 0.20 M Magnesium Acetate, 0.1 M MES (pH 6.5)	Resolution 2.99 Å R-free 0.254
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 Deposited 2023-03-27	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 575–869（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZRU (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.87 Å R-free 0.274
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 Deposited 2023-03-27	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 575–869（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZRU (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.87 Å R-free 0.274
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 Deposited 2023-03-27	Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 575–869（295 aa）	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZRU (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimised using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.87 Å R-free 0.274
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 Deposited 2023-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 575–869（295 aa）	Not recorded	ZS3 (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.71 Å R-free 0.225
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 Deposited 2023-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 575–869（295 aa）	Not recorded	ZS3 (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.71 Å R-free 0.225
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 Deposited 2023-03-27	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 575–869（295 aa）	Not recorded	ZS3 (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION；298 K；The purified protein was used in crystallization trials employing both, a standard screen with approximately 1200 different conditions, as well as crystallization conditions identified using literature data. Conditions initially obtained have been optimized using standard strategies, systematically varying parameters critically influencing crystallization, such as temperature, protein concentration, drop ratio, and others. These conditions were also refined by systematically varying pH or precipitant concentrations.	Resolution 1.71 Å R-free 0.225
8TB5 TYK2 JH2 bound to Compound7 Deposited 2023-06-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 566–870（305 aa）	Not recorded	ACT ACETATE ION × 1 ZOQ N-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	Resolution 2.32 Å R-free 0.243
8TB5 TYK2 JH2 bound to Compound7 Deposited 2023-06-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 566–870（305 aa）	Not recorded	ACT ACETATE ION × 1 ZOQ N-{(3P)-3-[3-(dimethylsulfamoyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-5-yl}cyclopropanecarboxamide × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	Resolution 2.32 Å R-free 0.243
8TB6 TYK2 JH2 bound to Compound14 Deposited 2023-06-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 566–870（305 aa）	Not recorded	ZOI N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	Resolution 1.96 Å R-free 0.236
8TB6 TYK2 JH2 bound to Compound14 Deposited 2023-06-28	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 566–870（305 aa）	Not recorded	ZOI N-[(3M)-3-{6-[(3R)-3-methoxyoxolan-3-yl]pyridin-2-yl}-1-methyl-1H-pyrrolo[2,3-c]pyridin-5-yl]urea × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	Resolution 1.96 Å R-free 0.236

51 other PDB entries and 70 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	TYK2_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–295； UniProt 575–869 Author chain B； PDBConstruct 1–295； UniProt 575–869 Author chain C； PDBConstruct 1–295； UniProt 575–869

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	8s9a
Deposition date deposition_date	2023-03-27
Structure title title	Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279
Keywords keywords	TYK2, pseudokinase, JH2, immunology, TRANSFERASE; 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	34.68 Å
Radius of gyration Rg (electron density) rg_electron	34.16 Å
Forward intensity I(0) i0	132925000.00
Molecular weight molecular_weight	91254.0 kDa
Excluded volume excluded_volume	113820 Å³
Envelope volume envelope_volume	148280 Å³
Hydration-shell volume shell_volume	36679 Å³
Envelope diameter envelope_diameter	118.5 Å
Shell Rg shell_rg	40.17 Å
Envelope Rg envelope_rg	33.85 Å
Shape Rg shape_rg	34.17 Å
Total Rg total_rg	34.57 Å
Total atoms total_atoms	6420
Residues n_residues	788
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	114.6 Å
Rg (real space) rg_real	34.73 Å
Rg uncertainty (real space) rg_real_error	0.85 Å
I(0) (real space) i0_real	1.3290e+08
I(0) uncertainty (real space) i0_real_error	2.2260e+06
Rg (reciprocal space) rg_reciprocal	34.70 Å
I(0) (reciprocal space) i0_reciprocal	132900000.0000
Solution quality estimate total_estimate	0.8882
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	32.4 Å
Skewness Skewness skewness	0.284
Kurtosis Kurtosis kurtosis	-0.618
Angular range angular_range	— – 0.2300 Å⁻¹
Current regularization parameter α current_alpha	0.0001
Highest regularization parameter α highest_alpha	37250000.0000
Real-space data points n_real_points	47
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.899; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.944; Smooth: 0.900

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	Non-receptor tyrosine-protein kinase TYK2
Molecular weight formula_weight	32988.4 kDa
EC 编号 ec_number	2.7.10.2
Source method src_method	man
Copy count entity_count	3

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C
Atom count atom_count	7174

NLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRL

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	Spodoptera frugiperda

Entity 2 Entity 2 non-polymer

Description description	;(8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide ;
Molecular weight formula_weight	460.5 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 3 Entity 3 non-polymer

Description description	ACETATE ION
Molecular weight formula_weight	59.0 kDa
Source method src_method	syn
Copy count entity_count	8

Entity 4 Entity 4 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	11

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	596

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7. Fold Classification (SCOP + CATH) 6 domains

CATH v4.4 (6 domains)

Domain ID domain_id	8s9aA01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	8s9aA02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	8s9aB01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	8s9aB02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

Domain ID domain_id	8s9aC01
Class class	3 — Alpha Beta
Architecture architecture	30 — 2-Layer Sandwich
Topology topology	200 — Phosphorylase Kinase; domain 1
Homologous superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

Domain ID domain_id	8s9aC02
Class class	1 — Mainly Alpha
Architecture architecture	10 — Orthogonal Bundle
Topology topology	510 — Transferase(Phosphotransferase); domain 1
Homologous superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

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8. Citations (1)

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Unit-cell length a length_a	48.222 Å
Unit-cell length b length_b	112.940 Å
Unit-cell length c length_c	157.348 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	12

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	1.830 Å
Low-resolution limit resolution_low	45.920 Å
R factor r_factor	0.1861
R_work r_work	0.1849
R_free r_free	0.2240

fit	/app/data/saxs_computation/s9/8s9a/8s9a.fit
pddf	/app/data/pr_computation/s9/8s9a/8s9a.pr.out
profile	/app/data/saxs_computation/s9/8s9a/8s9a.dat