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

Method: X-RAY DIFFRACTION D_max: 90.0 Å Quality: GOOD

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Non-receptor tyrosine-protein kinase TYK2

Homo sapiens

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白同源多聚体同源多聚体蛋白 × 2 PDB 声明：dimeric（2）与蛋白拷贝数一致	链 A； UniProt 575–869 链 B； UniProt 575–869	片段：Pseudo kinase domain, residues 575-869	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结晶条件：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)	分辨率 2.35 Å R-free 0.238
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 575–869	片段：Pseudo kinase domain, residues 575-869	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结晶条件：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)	分辨率 2.35 Å R-free 0.238
3	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 575–869	片段：Pseudo kinase domain, residues 575-869	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结晶条件：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)	分辨率 2.35 Å R-free 0.238

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 6NZP	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
3LXN Structural and Thermodynamic Characterization of the TYK2 and JAK3 Kinase Domains in Complex with CP-690550 and CMP-6 提交 2010-02-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：Kinase Domain	突变：C936A, Q969A, E971A, K972A, C1142A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 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 提交 2010-02-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：Kinase Domain	突变：C936A, Q969A, E971A, K972A, C1142A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 1.65 Å R-free 0.229
3NYX Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor 提交 2010-07-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：kinase domain JH1	突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 0；293 K；PEG3350, sodium acetate, pH 0.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.50 Å R-free 0.275
3NZ0 Non-phosphorylated TYK2 kinase with CMP6 提交 2010-07-15	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain JH1	突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 0；293 K；KSCN, PEG3350, hexafluoro-2-propanol, pH 0.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.00 Å R-free 0.253
3ZON Human TYK2 pseudokinase domain bound to a kinase inhibitor 提交 2013-02-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 541–873（333 aa）片段：PSEUDOKINASE DOMAIN, RESIDUES 541-873	未记录	IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；0.1M MES PH 6.5, 12%(W/V) PEG 20000	分辨率 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 提交 2012-08-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 884–1176（293 aa）片段：JH1 domain, UNP residues 884-1176	突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；300 K；2 M ammonium sulfate, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 300K	分辨率 2.30 Å R-free 0.287
4GIH Tyk2 (JH1) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE 提交 2012-08-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain, UNP residues 885-1176	突变：C936A, Q969A, E971A, K972A, D1023N, C1142A	0X5 2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2012-08-08	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain, UNP residues 885-1176	突变：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结晶条件 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	分辨率 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 提交 2012-08-09	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain, UNP residues 696-1022	突变：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结晶条件 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	分辨率 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 提交 2012-08-09	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain, UNP residues 885-1176	突变：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结晶条件 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	分辨率 2.50 Å R-free 0.260
4GVJ Tyk2 (JH1) in complex with adenosine di-phosphate 提交 2012-08-30	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 885–1176（292 aa）片段：Kinase domain, UNP residues 885-1176	突变：C936A, Q969A, E971A, K972A, C1142A	ADP ADENOSINE-5'-DIPHOSPHATE × 1 MG MAGNESIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.03 Å R-free 0.231
4OLI The pseudokinase/kinase protein from JAK-family member TYK2 提交 2014-01-23	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 566–1187（622 aa）	突变：D1023N	2TT 2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide × 2	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 2.80 Å R-free 0.257
4PO6 Crystal structure of the human TYK2 FERM and SH2 domains with an IFNAR1 intracellular peptide 提交 2014-02-25	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 23–583（561 aa）片段：unp residues 23-583	未记录	GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2014-03-25	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）	突变：C936A, Q969A, E971A, K972A, C1142A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 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 提交 2014-10-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）片段：PSEUDO KINASE DOMAIN (UNP residues 575-869)	未记录	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结晶条件 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	分辨率 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 提交 2014-10-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）片段：PSEUDO KINASE DOMAIN (UNP residues 575-869)	未记录	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结晶条件 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	分辨率 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 提交 2014-10-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：PSEUDO KINASE DOMAIN (UNP residues 575-869) 链 B 575–869（295 aa）片段：PSEUDO KINASE DOMAIN (UNP residues 575-869)	未记录	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结晶条件 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	分辨率 1.80 Å R-free 0.214
5C01 Crystal Structure of kinase 提交 2015-06-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 556–871（316 aa）片段：pseudokinase domain	未记录	UNL UNKNOWN LIGAND × 1 EDO 1,2-ETHANEDIOL × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	分辨率 2.15 Å R-free 0.240
5C01 Crystal Structure of kinase 提交 2015-06-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 556–871（316 aa）片段：pseudokinase domain	未记录	UNL UNKNOWN LIGAND × 1 EDO 1,2-ETHANEDIOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	分辨率 2.15 Å R-free 0.240
5C03 Crystal Structure of kinase 提交 2015-06-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 556–871（316 aa）	未记录	AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 3 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	分辨率 1.90 Å R-free 0.218
5C03 Crystal Structure of kinase 提交 2015-06-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 556–871（316 aa）	未记录	AGS PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 2 EDO 1,2-ETHANEDIOL × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；18-22% PEG 4000, 0.1 M Tris, pH 8.5, 200 mM CaCl2	分辨率 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 提交 2015-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 884–1176（293 aa）	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	分辨率 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 提交 2015-12-01	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 884–1176（293 aa）	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	分辨率 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 提交 2016-10-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）片段：pseudo kinase domain (UNP residues 575-869)	未记录	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结晶条件 VAPOR DIFFUSION；pH 6.5；298 K	分辨率 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 提交 2016-10-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）片段：pseudo kinase domain (UNP residues 575-869)	未记录	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结晶条件 VAPOR DIFFUSION；pH 6.5；298 K	分辨率 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 提交 2016-10-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：pseudo kinase domain (UNP residues 575-869) 链 B 575–869（295 aa）片段：pseudo kinase domain (UNP residues 575-869)	未记录	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结晶条件 VAPOR DIFFUSION；pH 6.5；298 K	分辨率 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 提交 2017-06-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 884–1176（293 aa）	突变：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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；20-25%(w/v) PEG3350 and 0.2M Mg sulfate, 0.1M MES pH6.5	分辨率 2.45 Å R-free 0.243
6AAM Crystal structure of TYK2 in complex with peficitinib 提交 2018-07-18	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）	突变：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结晶条件 VAPOR DIFFUSION, SITTING DROP；277 K；0.1M Bis-Tris pH7.5, 0.2M sodium acetate, 10% glycerol, 20% PEG3350	分辨率 1.98 Å R-free 0.238
6DBK Tyk2 with compound 8 提交 2018-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 2.00 Å R-free 0.249
6DBM Tyk2 with compound 23 提交 2018-05-03	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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	分辨率 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 提交 2019-01-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）片段：residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-01-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）片段：residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-13	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869 链 B 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-13	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869 链 B 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）链 B 575–869（295 aa）	未记录	L9A 6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 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)	分辨率 2.73 Å R-free 0.215
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 提交 2019-02-14	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869 链 B 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-14	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-14	配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）片段：Pseudo kinase domain, residues 575-869	未记录	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结晶条件 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)	分辨率 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 提交 2019-02-14	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：PSEUDO KINASE DOMAIN, residues 575-869 链 B 575–869（295 aa）片段：PSEUDO KINASE DOMAIN, residues 575-869	未记录	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结晶条件 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)	分辨率 2.56 Å R-free 0.229
6OVA Crystal Structure of TYK2 with novel pyrrolidinone inhibitor 提交 2019-05-07	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 884–1176（293 aa）片段：residues 884-1176	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；15% PEG 5000 MME, and 100 mM Sodium Citrate (pH 6.0)	分辨率 2.50 Å R-free 0.251
6VNS Crystal structure of TYK2 kinase with compound 13 提交 2020-01-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.09 Å R-free 0.231
6VNV Crystal structure of TYK2 kinase with compound 14 提交 2020-01-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.15 Å R-free 0.238
6VNX Crystal structure of TYK2 kinase with compound 19 提交 2020-01-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.18 Å R-free 0.238
6VNY Crystal structure of TYK2 kinase with compound 10 提交 2020-01-29	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.30 Å R-free 0.229
6X8F Crystal structure of TYK2 with Compound 11 提交 2020-06-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.15 Å R-free 0.255
6X8F Crystal structure of TYK2 with Compound 11 提交 2020-06-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 2.15 Å R-free 0.255
6X8G Crystal structure of TYK2 with Compound 22 提交 2020-06-01	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 888–1182（295 aa）片段：kinase domain	突变：C936A, C1142A, Q969A, E971A, K972A 非标准单体：是（mmCIF未提供具体位点）	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结晶条件 EVAPORATION；pH 8；298 K；0.1 M bis-tris pH 5.5, 0.25 M NaCl, 10 mM TCEP, 27-33% PEG-3350	分辨率 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. 提交 2020-11-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）	未记录	NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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. 提交 2020-11-09	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）	未记录	NM7 2-(carbamoylamino)-5-(4-fluorophenyl)thiophene-3-carboxamide × 1 CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 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	分辨率 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 提交 2020-09-23	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：TYK2-JH2 DOMAIN 链 B 575–869（295 aa）片段：TYK2-JH2 DOMAIN	未记录	VZJ 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(pyrimidin-2-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 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)	分辨率 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 提交 2020-09-23	构建体不同配体/离子不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 575–869（295 aa）片段：TYK2-JH2 DOMAIN 链 B 575–869（295 aa）片段：TYK2-JH2 DOMAIN	未记录	VZG 6-[(cyclopropanecarbonyl)amino]-4-({3-[6-(dimethylcarbamoyl)pyridazin-3-yl]-2-methoxyphenyl}amino)-N-methylpyridazine-3-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 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)	分辨率 2.27 Å R-free 0.215
7UYR Crystal structure of TYK2 kinase domain in complex with compound 12 提交 2022-05-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 889–1177（289 aa）	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	分辨率 2.15 Å R-free 0.259
7UYS Crystal structure of TYK2 kinase domain in complex with compound 16 提交 2022-05-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 889–1177（289 aa）片段：KINASE DOMAIN	非标准单体：是（mmCIF未提供具体位点）	OVC 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	分辨率 2.15 Å R-free 0.272
7UYT Crystal structure of TYK2 kinase domain in complex with compound 25 提交 2022-05-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 889–1177（289 aa）片段：KINASE DOMAIN	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	分辨率 2.14 Å R-free 0.293
7UYU Crystal structure of TYK2 kinase domain in complex with compound 30 提交 2022-05-07	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 889–1177（289 aa）片段：KINASE DOMAIN	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 VAPOR DIFFUSION；291 K；Crystals of human TYK2 in complex with the ligand were prepared according to established protocols	分辨率 2.05 Å R-free 0.257
8EXN Crystal structure of PTP1B D181A/Q262A phosphatase domain with TYK2 activation loop phosphopeptide 提交 2022-10-25	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 D 1048–1062（15 aa）片段：residues 1048-1062 of TYK2	未记录	PO4 PHOSPHATE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；281.15 K；0.2 M Calcium Acetate, 12.5% PEG 4K, 0.05 M MES (pH 6.5)	分辨率 2.15 Å R-free 0.241
8EYC Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with TYK2 activation loop phosphopeptide 提交 2022-10-26	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 C 1048–1062（15 aa）片段：residues 1048-1062 of TYK2	非标准单体：是（mmCIF未提供具体位点）	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；281.15 K；14% PEG 8K, 0.20 M Magnesium Acetate, 0.1 M MES (pH 6.5)	分辨率 2.99 Å R-free 0.254
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 提交 2023-03-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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.	分辨率 1.87 Å R-free 0.274
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 提交 2023-03-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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.	分辨率 1.87 Å R-free 0.274
8S98 Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 提交 2023-03-27	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 575–869（295 aa）	非标准单体：是（mmCIF未提供具体位点）	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结晶条件 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.	分辨率 1.87 Å R-free 0.274
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）	未记录	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结晶条件 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.	分辨率 1.71 Å R-free 0.225
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）	未记录	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结晶条件 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.	分辨率 1.71 Å R-free 0.225
8S99 Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 575–869（295 aa）	未记录	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结晶条件 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.	分辨率 1.71 Å R-free 0.225
8S9A Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 575–869（295 aa）	未记录	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结晶条件 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	分辨率 1.83 Å R-free 0.224
8S9A Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 575–869（295 aa）	未记录	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结晶条件 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	分辨率 1.83 Å R-free 0.224
8S9A Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 提交 2023-03-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 575–869（295 aa）	未记录	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结晶条件 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	分辨率 1.83 Å R-free 0.224
8TB5 TYK2 JH2 bound to Compound7 提交 2023-06-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 566–870（305 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	分辨率 2.32 Å R-free 0.243
8TB5 TYK2 JH2 bound to Compound7 提交 2023-06-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 566–870（305 aa）	未记录	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结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	分辨率 2.32 Å R-free 0.243
8TB6 TYK2 JH2 bound to Compound14 提交 2023-06-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 566–870（305 aa）	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	分辨率 1.96 Å R-free 0.236
8TB6 TYK2 JH2 bound to Compound14 提交 2023-06-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 566–870（305 aa）	未记录	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结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；30% w/v PEG4,000, 200mM Sodium Acetate, 100mM Tris-HCl pH8.5	分辨率 1.96 Å R-free 0.236

共 51 个其他 PDB 条目、70 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	TYK2_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 23–317； UniProt 575–869 作者链 B； PDB构建体 23–317； UniProt 575–869

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	6nzp
沉积日期 deposition_date	2019-02-14
结构标题 title	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
关键词 keywords	JTK1, Pseudo Kinase, TRANSFERASE; TRANSFERASE
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	28.15 Å
回转半径 Rg (电子) rg_electron	27.34 Å
零角强度 I(0) i0	55959400.00
分子量 molecular_weight	57958.0 kDa
排除体积 excluded_volume	72400 Å³
包络体积 envelope_volume	88412 Å³
水化壳体积 shell_volume	27454 Å³
包络直径 envelope_diameter	91.6 Å
壳层 Rg shell_rg	33.98 Å
包络 Rg envelope_rg	27.23 Å
形状 Rg shape_rg	27.34 Å
总 Rg total_rg	28.04 Å
总原子数 total_atoms	4126
残基数 n_residues	519
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	90.0 Å
Rg (实空间) rg_real	28.23 Å
Rg 误差 (实空间) rg_real_error	0.52 Å
I(0) (实空间) i0_real	5.5960e+07
I(0) 误差 (实空间) i0_real_error	7.6190e+05
Rg (倒空间) rg_reciprocal	28.21 Å
I(0) (倒空间) i0_reciprocal	55960000.0000
解质量估计 total_estimate	0.8878
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	27.3 Å
偏度 Skewness skewness	0.351
峰度 Kurtosis kurtosis	-0.581
角度范围 angular_range	— – 0.2800 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	19620000.0000
实空间数据点数 n_real_points	57
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.912; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.932; Smooth: 0.869

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (4)

实体 1 Entity 1 polymer

描述 description	Non-receptor tyrosine-protein kinase TYK2
分子量 formula_weight	35499.2 kDa
EC 编号 ec_number	2.7.10.2
来源方法 src_method	man
拷贝数 entity_count	2

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	4208

MGSSHHHHHHSSGETVRFQGHMNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEGSGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTRL

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Spodoptera frugiperda

实体 2 Entity 2 non-polymer

描述 description	6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
分子量 formula_weight	422.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

实体 3 Entity 3 non-polymer

描述 description	CHLORIDE ION
分子量 formula_weight	35.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 4 Entity 4 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	76

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7. 折叠分类 (SCOP + CATH) 6 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d6nzpa_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.0 — automated matches

结构域编号 domain_id	d6nzpb_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.144 — Protein kinase-like (PK-like)
超家族 Superfamily superfamily	d.144.1 — Protein kinase-like (PK-like)
家族 Family family	d.144.1.0 — automated matches

CATH v4.4 (4 domains)

结构域编号 domain_id	6nzpA01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	6nzpA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

结构域编号 domain_id	6nzpB01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	30 — 2-Layer Sandwich
拓扑 Topology topology	200 — Phosphorylase Kinase; domain 1
同源超家族 H-superfamily homologous superfamily	20 — Phosphorylase Kinase; domain 1

结构域编号 domain_id	6nzpB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	10 — Orthogonal Bundle
拓扑 Topology topology	510 — Transferase(Phosphotransferase); domain 1
同源超家族 H-superfamily homologous superfamily	10 — Transferase(Phosphotransferase) domain 1

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8. 引用文献 (1)

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晶胞边长 a length_a	71.630 Å
晶胞边长 b length_b	66.970 Å
晶胞边长 c length_c	75.100 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	113.34 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	4

空间群 space_group	P 1 21 1
空间群编号 int_tables_number	4
晶系 crystal_system	—

分辨率 resolution	2.350 Å
最低分辨率 resolution_low	48.040 Å
R 因子 r_factor	0.1910
R_work r_work	0.1890
R_free r_free	0.2380

fit	/app/data/saxs_computation/nz/6nzp/6nzp.fit
pddf	/app/data/pr_computation/nz/6nzp/6nzp.pr.out
profile	/app/data/saxs_computation/nz/6nzp/6nzp.dat