Tyrosine-protein kinase JAK2
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 536–812 | Fragment：UNP residues 536-812 Mutation：W659A, W777A, F794H | SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 | X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0 0.2M Sodium acetate 12-20% PEG 4,000 | Resolution 2.10 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 5USZ | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 10PJ JAK2 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 | 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
840–1132（293 aa）
Fragment：JH1 domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.59 Å R-free 0.231 |
| 10PJ JAK2 kinase (JH1 domain) in complex with povorcitinib Deposited 2026-01-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：JH1 domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 1.59 Å R-free 0.231 |
| 2B7A The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor Deposited 2005-10-04 | 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
840–1132（293 aa）
Fragment：catalytic domain
|
Mutation：N1129Q 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 6；293 K；28% PEG 8000, 0.2M ammonium acetate, 0.1M citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.249 |
| 2B7A The structural basis of Janus Kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor Deposited 2005-10-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：catalytic domain
|
Mutation：N1129Q 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 6；293 K；28% PEG 8000, 0.2M ammonium acetate, 0.1M citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.00 Å R-free 0.249 |
| 2W1I Structure determination of Aurora Kinase in complex with inhibitor Deposited 2008-10-17 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | L0I 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM × 1 | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.60 Å R-free 0.295 |
| 2W1I Structure determination of Aurora Kinase in complex with inhibitor Deposited 2008-10-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule | X-RAY DIFFRACTION mmCIF provides none of the parsed conditions | Resolution 2.60 Å R-free 0.295 |
| 2XA4 Inhibitors of Jak2 Kinase domain Deposited 2010-03-26 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；HANGING DROP 20 DEG C. 1.5UL PROTEIN PLUS 1UL WELL PROTEIN: 8.7MG/ML IN 20MM TRIS/HCL PH 8.5, 100MM NACL, 1MM DTT WELL: 28% W/V PEG3350, 200MM AMMONIUM ACETATE, 100MM SODIUM CITRATE PH 6.0
|
Resolution 2.04 Å R-free 0.245 |
| 2XA4 Inhibitors of Jak2 Kinase domain Deposited 2010-03-26 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | AZ5 5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；293 K；HANGING DROP 20 DEG C. 1.5UL PROTEIN PLUS 1UL WELL PROTEIN: 8.7MG/ML IN 20MM TRIS/HCL PH 8.5, 100MM NACL, 1MM DTT WELL: 28% W/V PEG3350, 200MM AMMONIUM ACETATE, 100MM SODIUM CITRATE PH 6.0
|
Resolution 2.04 Å R-free 0.245 |
| 3E62 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 | 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
839–1131（293 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5B1 5-bromo-1H-indazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
|
Resolution 1.92 Å R-free 0.218 |
| 3E63 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 | 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
839–1131（293 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5B2 5-phenyl-1H-indazol-3-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
|
Resolution 1.90 Å R-free 0.263 |
| 3E64 Fragment based discovery of JAK-2 inhibitors Deposited 2008-08-14 | 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
839–1131（293 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 839 to 1131)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5B3 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.7；292 K；28-32% PEG 4000, 100 mM SODIUM CITRATE pH 6.5-6.8, 200mM AMMONIUM ACETATE, pH 6.7, VAPOR DIFFUSION, temperature 292K
|
Resolution 1.80 Å R-free 0.220 |
| 3FUP Crystal structures of JAK1 and JAK2 inhibitor complexes Deposited 2009-01-14 | 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
840–1132（293 aa）
Fragment：catalytic domain
|
Mutation：N1129Q 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；280 K；18% PEG 8000, 100 mM Cacodylate, pH 6.5/6.7, 100 mM magnesium acetate, 100 mM KCl , VAPOR DIFFUSION, HANGING DROP, temperature 280K
|
Resolution 2.40 Å R-free 0.250 |
| 3FUP Crystal structures of JAK1 and JAK2 inhibitor complexes Deposited 2009-01-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：catalytic domain
|
Mutation：N1129Q 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；280 K；18% PEG 8000, 100 mM Cacodylate, pH 6.5/6.7, 100 mM magnesium acetate, 100 mM KCl , VAPOR DIFFUSION, HANGING DROP, temperature 280K
|
Resolution 2.40 Å R-free 0.250 |
| 3IO7 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 Deposited 2009-08-13 | 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
842–1132（291 aa）
Fragment：Jak kinase domain(UNP residue 842-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1P5 (3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；2.1 - 1.5 D-L malic acid, pH no buffer added, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.60 Å R-free 0.294 |
| 3IOK 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2 Deposited 2009-08-14 | 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
842–1132（291 aa）
Fragment：jak2 kinase domain (UNP residues 842-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1P6 3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；2.1 - 1.5 D-L malic acid, vapor diffusion, temperature 298K
|
Resolution 2.10 Å R-free 0.270 |
| 3JY9 Janus Kinase 2 Inhibitors Deposited 2009-09-21 | 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
842–1130（289 aa）
Fragment：UNP residue 842-1130, Protein kinase 2 domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JZH (3S)-3-(4-hydroxyphenyl)-1,5-dihydro-1,5,12-triazabenzo[4,5]cycloocta[1,2,3-cd]inden-4(3H)-one × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；2.1 - 1.5 D-L malic acid, pH 7.0, VAPOR DIFFUSION, temperature 298K
|
Resolution 2.10 Å R-free 0.271 |
| 3KCK A Novel Chemotype of Kinase Inhibitors Deposited 2009-10-21 | 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
842–1132（291 aa）
Fragment：jak2 kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 3KC 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；298 K；2.1 - 1.5 D-L malic acid, pH 7, vapor diffusion, temperature 298K
|
Resolution 2.20 Å R-free 0.296 |
| 3KRR Crystal Structure of JAK2 complexed with a potent quinoxaline ATP site inhibitor Deposited 2009-11-19 | 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
840–1132（293 aa）
Fragment：kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；1.2M NA CITRATE, 0.1M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 1.80 Å R-free 0.206 |
| 3LPB Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor Deposited 2010-02-05 | 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
840–1132（293 aa）
Fragment：Kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；30% PEG4000, 0.1M AMMONIUM SULFATE, 0.1M NA CITRATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.207 |
| 3LPB Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor Deposited 2010-02-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：Kinase domain
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | NVB N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.2；298 K；30% PEG4000, 0.1M AMMONIUM SULFATE, 0.1M NA CITRATE, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
|
Resolution 2.00 Å R-free 0.207 |
| 3Q32 Structure of Janus kinase 2 with a pyrrolotriazine inhibitor Deposited 2010-12-21 | 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
839–1132（294 aa）
Fragment：protein kinase 2 domain (UNP residues 839-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；35% PEG3350, 0.1 M sodium chloride, 0.1 M MES, pH 6.5
|
Resolution 2.50 Å R-free 0.210 |
| 3Q32 Structure of Janus kinase 2 with a pyrrolotriazine inhibitor Deposited 2010-12-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：protein kinase 2 domain (UNP residues 839-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | J2I 2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.5；35% PEG3350, 0.1 M sodium chloride, 0.1 M MES, pH 6.5
|
Resolution 2.50 Å R-free 0.210 |
| 3RVG Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor Deposited 2011-05-06 | 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
835–1132（298 aa）
Fragment：UNP residues 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 17P 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5, 100mM Ammonium Sulfate, 33.5% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.50 Å R-free 0.300 |
| 3TJC Co-crystal structure of jak2 with thienopyridine 8 Deposited 2011-08-24 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5 or 1.0 M LiCl,
22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.40 Å R-free 0.275 |
| 3TJC Co-crystal structure of jak2 with thienopyridine 8 Deposited 2011-08-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0TP 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5 or 1.0 M LiCl,
22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.40 Å R-free 0.275 |
| 3TJD co-crystal structure of Jak2 with thienopyridine 19 Deposited 2011-08-24 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5M or 1.0 M LiCl,
22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.90 Å R-free 0.312 |
| 3TJD co-crystal structure of Jak2 with thienopyridine 19 Deposited 2011-08-24 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 6TP 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.5M or 1.0 M LiCl,
22.5-35% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.90 Å R-free 0.312 |
| 3UGC Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594 Deposited 2011-11-02 | 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
840–1132（293 aa）
Fragment：unp residues 840-1132
|
Mutation：Y1007F, Y1008F | 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide × 1 MLI MALONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；1.8M SODIUM MALONATE PH 6.0, 0.1M GLYCINE-PH 8.2, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K
|
Resolution 1.34 Å R-free 0.189 |
| 3ZMM Inhibitors of Jak2 Kinase domain Deposited 2013-02-11 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE × 1 ACE ACETYL GROUP × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；pH 7.4
|
Resolution 2.51 Å R-free 0.246 |
| 3ZMM Inhibitors of Jak2 Kinase domain Deposited 2013-02-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | F9J 5-FLUORO-4-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHOXY]-N-(5-METHYL-1H-PYRAZOL-3-YL)-6-MORPHOLINO-PYRIMIDIN-2-AMINE × 1 ACE ACETYL GROUP × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7.4；pH 7.4
|
Resolution 2.51 Å R-free 0.246 |
| 4AQC Triazolopyridine-based Inhibitor of Janus Kinase 2 Deposited 2012-04-16 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION
|
Resolution 1.90 Å R-free 0.217 |
| 4AQC Triazolopyridine-based Inhibitor of Janus Kinase 2 Deposited 2012-04-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 88A 8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；32% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M BIS-TRIS, PH 6.8, HANGING DROP VAPOUR DIFFUSION
|
Resolution 1.90 Å R-free 0.217 |
| 4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | 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
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.90 Å R-free 0.359 |
| 4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.90 Å R-free 0.359 |
| 4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct 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
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.90 Å R-free 0.359 |
| 4BBE Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | 3O4 N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 1.90 Å R-free 0.359 |
| 4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | 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
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.00 Å R-free 0.289 |
| 4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.00 Å R-free 0.289 |
| 4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct 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
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.00 Å R-free 0.289 |
| 4BBF Aminoalkylpyrimidine Inhibitor Complexes with JAK2 Deposited 2012-09-21 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
839–1132（294 aa）
Fragment：PROTEIN TYROSINE KINASE DOMAIN, RESIDUES 839-1132
|
Mutation：YES | O19 (2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.00 Å R-free 0.289 |
| 4C61 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | LMM N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.45 Å R-free 0.217 |
| 4C61 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | LMM N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.45 Å R-free 0.217 |
| 4C62 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | XWW N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.75 Å R-free 0.246 |
| 4C62 Inhibitors of Jak2 Kinase domain Deposited 2013-09-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：KINASE DOMAIN RESIDUES 835-1132
|
Mutation：YES Non-standard monomer：Yes (specific site not provided by mmCIF) | XWW N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 7；pH 7
|
Resolution 2.75 Å R-free 0.246 |
| 4D0W Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-04-30 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | GOL GLYCEROL × 1 VVQ 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION TECHNIQUE 293 K
|
Resolution 1.77 Å R-free 0.215 |
| 4D0X Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-04-30 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 953 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7 VAPOUR DIFFUSION 293 K
|
Resolution 1.82 Å R-free 0.219 |
| 4D1S Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors Deposited 2014-05-05 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | BJG 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；1.5-2.2 M SODIUM MALONATE PH 7, VAPOUR DIFFUSION 293 K
|
Resolution 1.66 Å R-free 0.231 |
| 4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | 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
833–1132（300 aa）
Fragment：protein kinase domain JH1, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.25 Å R-free 0.250 |
| 4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
833–1132（300 aa）
Fragment：protein kinase domain JH1, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.25 Å R-free 0.250 |
| 4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
833–1132（300 aa）
Fragment：protein kinase domain JH1, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.25 Å R-free 0.250 |
| 4E4M JAK2 kinase (JH1 domain) in complex with compound 30 Deposited 2012-03-13 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
833–1132（300 aa）
Fragment：protein kinase domain JH1, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NH 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium acetate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.25 Å R-free 0.250 |
| 4E6D JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 Deposited 2012-03-15 | 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
835–1132（298 aa）
Fragment：kinase domain, UNP residues 835-1132
|
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.22 Å R-free 0.203 |
| 4E6D JAK2 kinase (JH1 domain) triple mutant in complex with compound 7 Deposited 2012-03-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：kinase domain, UNP residues 835-1132
|
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NU 3-[(3R)-3-(imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)piperidin-1-yl]-3-oxopropanenitrile × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.22 Å R-free 0.203 |
| 4E6Q JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 Deposited 2012-03-15 | 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
835–1132（298 aa）
Fragment：kinase domain, UNP residues 835-1132
|
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.95 Å R-free 0.234 |
| 4E6Q JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 Deposited 2012-03-15 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
835–1132（298 aa）
Fragment：kinase domain, UNP residues 835-1132
|
Mutation：Q853R, Y931F, D939E Non-standard monomer：Yes (specific site not provided by mmCIF) | 0NV 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.025 M Bicine pH 8.5, 0.25 M NaCl, 20% glycerol, vapor diffusion, hanging drop, temperature 277K
|
Resolution 1.95 Å R-free 0.234 |
| 4F08 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 | 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
833–1132（300 aa）
Fragment：UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.2 M ammonium acetate,
0.1M sodium citrate pH6,
25% PEG 8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.82 Å R-free 0.241 |
| 4F08 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
833–1132（300 aa）
Fragment：UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1RS 1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；277 K；0.2 M ammonium acetate,
0.1M sodium citrate pH6,
25% PEG 8000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.82 Å R-free 0.241 |
| 4F09 Discovery and Optimization of C-2 Methyl Imidazo-pyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2 Deposited 2012-05-03 | 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
833–1132（300 aa）
Fragment：UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | JAK 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6；277 K；0.2 M ammonium acetate,
0.1M sodium citrate pH6,
20 % PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.40 Å R-free 0.254 |
| 4FVP Crystal structure of the Jak2 pseudokinase domain (apo form) Deposited 2012-06-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：Jak2 pseudokinase domain, UNP residues 536-812
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；100 mM Tris/HCl, PEG 4000, pH 8.0, vapor diffusion, hanging drop, temperature 277K
|
Resolution 2.01 Å R-free 0.212 |
| 4FVQ Crystal structure of the Jak2 pseudokinase domain (Mg-ATP-bound form) Deposited 2012-06-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：Jak2 pseudokinase domain, UNP residues 536-812
|
Mutation：W659A, W777A, F794H | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 ACT ACETATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Tris/HCl, PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 1.75 Å R-free 0.199 |
| 4FVR Crystal structure of the Jak2 pseudokinase domain mutant V617F (Mg-ATP-bound form) Deposited 2012-06-29 | 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
536–812（277 aa）
Fragment：Jak2 pseudokinase domain, UNP residues 536-812
|
Mutation：V617F, W777A, F794H | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；100 mM Tris/HCl, PEG 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
|
Resolution 2.00 Å R-free 0.229 |
| 4GFM JAK2 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
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 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 6；300 K；ammonium acetate, sodium citrate, PEG8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.30 Å R-free 0.242 |
| 4GMY JAK2 kinase (JH1 domain) in complex with 2,6-DICHLORO-N-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}BENZAMIDE Deposited 2012-08-16 | 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
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 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；300 K；0.1 M Na Citrate pH 6, 0.2 M NH4OAc, PEG 8K, vapor diffusion, hanging drop, temperature 300K
|
Resolution 2.40 Å R-free 0.233 |
| 4HGE JAK2 kinase (JH1 domain) in complex with compound 8 Deposited 2012-10-08 | 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
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium sulfate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.30 Å R-free 0.227 |
| 4HGE JAK2 kinase (JH1 domain) in complex with compound 8 Deposited 2012-10-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 15V N-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；ammonium sulfate, sodium citrate, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 2.30 Å R-free 0.227 |
| 4IVA JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE Deposited 2013-01-22 | 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
833–1132（300 aa）
Fragment：UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1J5 trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；300 K；AMMONIUM SULFATE, SODIUM CITRATE, PEG 8000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 300K
|
Resolution 1.50 Å R-free 0.193 |
| 4JI9 JAK2 kinase (JH1 domain) in complex with TG101209 Deposited 2013-03-05 | 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
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 2.40 Å R-free 0.245 |
| 4JI9 JAK2 kinase (JH1 domain) in complex with TG101209 Deposited 2013-03-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 2.40 Å R-free 0.245 |
| 4JIA JAK2 kinase (JH1 domain) in complex with compound 9 Deposited 2013-03-05 | 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
833–1132（300 aa）
Fragment：JH1 domain, UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 1K3 5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6；300 K；ammonium acetate, PEG 8000, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 300K
|
Resolution 1.85 Å R-free 0.202 |
| 4P7E Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
840–1132（293 aa）
Fragment：Residues 840-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 6000, 100 mM MES pH6, 0.2M LiCl
|
Resolution 2.40 Å R-free 0.267 |
| 4P7E Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634 Deposited 2014-03-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：Residues 840-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6；277 K；20% PEG 6000, 100 mM MES pH6, 0.2M LiCl
|
Resolution 2.40 Å R-free 0.267 |
| 4YTC Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease Deposited 2015-03-17 | 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
842–1132（291 aa）
Fragment：UNP residues 842-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4HW N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1M dl-malic acid, pH 7.0, 2mM DTT
|
Resolution 2.16 Å R-free 0.213 |
| 4YTF Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases Deposited 2015-03-17 | 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
842–1132（291 aa）
Fragment：UNP residues 842-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4HZ N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 M DL-malic acid pH 7.0, 2mM DTT
|
Resolution 1.78 Å R-free 0.213 |
| 4YTH Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases Deposited 2015-03-17 | 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
842–1132（291 aa）
Fragment：UNP residues 842-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 467 N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 DL -malic acid pH 7.0, 2mM DTT
|
Resolution 2.04 Å R-free 0.215 |
| 4YTI Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Disease Deposited 2015-03-17 | 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
842–1132（291 aa）
Fragment：UNP residues 842-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | VJK (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.7-2.1 DL-malic acid pH 7.0, 2mM DTT
|
Resolution 2.52 Å R-free 0.217 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | 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
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct 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
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4Z32 Crystal Structure of the FERM-SH2 Domains of Jak2 Deposited 2015-03-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
31–516（486 aa）
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Na Citrate, 11-13% PEG 3350, 1.05% 1-butanol, 5 mM TCEP
|
Resolution 3.04 Å R-free 0.276 |
| 4ZIM CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR Deposited 2015-04-28 | 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
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP residues 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4OK 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100mM MES buffer, 100mM NaCl, 28% (w/v) PEG3350, 2mM DTT and 200mM tri-sodium citrate
|
Resolution 2.65 Å R-free 0.274 |
| 4ZIM CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH A 9H-CARBAZOLE-1-CARBOXAMIDE INHIBITOR Deposited 2015-04-28 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP residues 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4OK 3-(3,4-dichlorophenyl)-6-(morpholin-4-ylcarbonyl)-9H-carbazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100mM MES buffer, 100mM NaCl, 28% (w/v) PEG3350, 2mM DTT and 200mM tri-sodium citrate
|
Resolution 2.65 Å R-free 0.274 |
| 5AEP Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders Deposited 2015-01-08 | 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
835–1132（298 aa）
Fragment：KINASE DOMAIN, RESIDUES 835-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | QUP 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；1.5-2.2 M SODIUM MALONATE PH 7, HANGING DROP AT 20 DEGREES CELSIUS
|
Resolution 1.95 Å R-free 0.213 |
| 5CF4 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | 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
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50Y N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.38 Å R-free 0.253 |
| 5CF4 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50Y N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.38 Å R-free 0.253 |
| 5CF5 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | 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
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50W N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.45 Å R-free 0.199 |
| 5CF5 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-7-[(DIMETHYL-1,3-THIAZOL-2-YL)AMINO]-10-ETHYL-3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.02,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50W N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.45 Å R-free 0.199 |
| 5CF6 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | 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
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50O N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.50 Å R-free 0.214 |
| 5CF6 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-[(2S)-2,3-DIHYDROXYPROPYL]-3-METHYL-7-(METHYLAMINO)-3,5,8,10-TETRAAZATRICYCLO [7.3.0.02,6]DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50O N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (W/V) PEG3350, 2MM DTT AND 200MM TRI-SODIUM CITRATE
|
Resolution 2.50 Å R-free 0.214 |
| 5CF8 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | 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
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50V N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT, AND 200MM TRI-SODIUM CITRATE
|
Resolution 1.80 Å R-free 0.204 |
| 5CF8 CRYSTAL STRUCTURE OF JANUS KINASE 2 IN COMPLEX WITH N,N-DICYCLOPROPYL-10-ETHYL-7-[(3-METHOXYPROPYL)AMINO] -3-METHYL-3,5,8,10-TETRAAZATRICYCLO[7.3.0.0,6] DODECA-1(9),2(6),4,7,11-PENTAENE-11-CARBOXAMIDE Deposited 2015-07-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
839–1132（294 aa）
Fragment：CATALYTIC DOMAIN, UNP RESIDUES 839-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 50V N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；100MM MES BUFFER, 100MM NACL, 28% (w/v) PEG3350, 2MM DTT, AND 200MM TRI-SODIUM CITRATE
|
Resolution 1.80 Å R-free 0.204 |
| 5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 | 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
833–1132（300 aa）
|
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 ZN ZINC ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
|
Resolution 2.66 Å R-free 0.238 |
| 5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
833–1132（300 aa）
|
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 ZN ZINC ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
|
Resolution 2.66 Å R-free 0.238 |
| 5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 | Different construct 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
833–1132（300 aa）
|
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) | 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
|
Resolution 2.66 Å R-free 0.238 |
| 5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
833–1132（300 aa）
|
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 1 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
|
Resolution 2.66 Å R-free 0.238 |
| 5HEZ JAK2 kinase (JH1 domain) mutant P1057A in complex with TG101209 Deposited 2016-01-06 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein homooligomer Homooligomer；Protein × 8 PDB declaration: octameric |
Chain A
833–1132（300 aa）
Chain B
833–1132（300 aa）
Chain C
833–1132（300 aa）
Chain D
833–1132（300 aa）
|
Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：P1057A Non-standard monomer：Yes (specific site not provided by mmCIF) | CL CHLORIDE ION × 6 ZN ZINC ION × 4 1M3 N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide × 16 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；291 K；1.9 M sodium malonate, 10 mM ZnCl2
|
Resolution 2.66 Å R-free 0.238 |
| 5I4N Crystal Structure of the E596A V617F Mutant JAK2 Pseudokinase Domain Bound to Mg-ATP Deposited 2016-02-12 | 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
535–812（278 aa）
|
Mutation：E596A V617F W659A W777A F794H | ATP ADENOSINE-5'-TRIPHOSPHATE × 1 MG MAGNESIUM ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M TRIS, 0.2M SODIUM ACETATE, 22% PEG 4000
|
Resolution 1.54 Å R-free 0.193 |
| 5L3A Fragment-based discovery of 6-arylindazole JAK inhibitors Deposited 2016-04-06 | 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
840–1132（293 aa）
|
Mutation：Y1007F, Y1008F | 6DP ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；2.1M Na Malonate pH 6.0/6.5, 0.1M glycine pH 8.2
|
Resolution 1.98 Å R-free 0.277 |
| 5TQ3 Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076S, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GZ 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M Sodium acetate, 30% PEG3350
|
Resolution 2.69 Å R-free 0.271 |
| 5TQ3 Design and Synthesis of a pan-JAK kinase inhibitor clinical candidate (PF-06263276) suitable for the treatment of inflammatory diseases of the lungs and skin Deposited 2016-10-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076S, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GZ 4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-3-ethylphenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M Sodium acetate, 30% PEG3350
|
Resolution 2.69 Å R-free 0.271 |
| 5TQ4 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GY 6-(2-ethyl-4-hydroxyphenyl)-1H-indazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG-3350
|
Resolution 2.30 Å R-free 0.279 |
| 5TQ5 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T | 7GX 6-(2-ethyl-4-hydroxyphenyl)-N-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG-3350
|
Resolution 2.30 Å R-free 0.332 |
| 5TQ6 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GV {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG3350
|
Resolution 2.06 Å R-free 0.289 |
| 5TQ6 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GV {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；0.1 M Hepes, pH 7.5, 0.1 M sodium acetate, 30% PEG3350
|
Resolution 2.06 Å R-free 0.289 |
| 5TQ7 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GT {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG3350
|
Resolution 2.10 Å R-free 0.286 |
| 5TQ7 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T, I1126V Non-standard monomer：Yes (specific site not provided by mmCIF) | 7GT {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG3350
|
Resolution 2.10 Å R-free 0.286 |
| 5TQ8 Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin Deposited 2016-10-23 | 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
837–1132（296 aa）
Fragment：UNP residues 837-1132
|
Mutation：M1073S, F1076T | 7GS {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.5；293 K；0.1 M Hepes, pH 7.5, 100 mM sodium acetate, 30% PEG-3350
|
Resolution 1.59 Å R-free 0.192 |
| 5USY JAK2 JH1 in complex with JNJ-7706621 Deposited 2017-02-14 | 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
840–1132（293 aa）
Fragment：UNP residues 840-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；0.1M Sodium citrate, pH 5.6
0.2 M Ammonium sulfate
30% PEG 4,000
|
Resolution 2.00 Å R-free 0.216 |
| 5USY JAK2 JH1 in complex with JNJ-7706621 Deposited 2017-02-14 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：UNP residues 840-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.6；293 K；0.1M Sodium citrate, pH 5.6
0.2 M Ammonium sulfate
30% PEG 4,000
|
Resolution 2.00 Å R-free 0.216 |
| 5UT0 JAK2 JH2 in complex with AT9283 Deposited 2017-02-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 2 35R 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 2.10 Å R-free 0.226 |
| 5UT1 JAK2 JH2 in complex with BI-D1870 Deposited 2017-02-14 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 4 7DZ (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.95 Å R-free 0.202 |
| 5UT2 JAK2 JH2 in complex with PRT062607 Deposited 2017-02-14 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 2 3YT 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.75 Å R-free 0.201 |
| 5UT3 JAK2 JH2 in complex with IKK-2 Inhibitor VI Deposited 2017-02-14 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP resdiues 536-812
|
Mutation：W659A, W777A, F794H | IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE × 1 GOL GLYCEROL × 3 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.50 Å R-free 0.170 |
| 5UT4 JAK2 JH2 in complex with NVP-BSK805 Deposited 2017-02-14 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | DQX 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline × 1 GOL GLYCEROL × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 2.00 Å R-free 0.220 |
| 5UT5 JAK2 JH2 in complex with GLPG0634 Deposited 2017-02-14 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 4 2HB N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide × 1 ACT ACETATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.90 Å R-free 0.201 |
| 5UT6 JAK2 JH2 in complex with a diaminopyrimidine Deposited 2017-02-14 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | 8MY 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile × 1 GOL GLYCEROL × 5 DMS DIMETHYL SULFOXIDE × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.65 Å R-free 0.206 |
| 5WEV Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model Deposited 2017-07-10 | 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
833–1132（300 aa）
Fragment：UNP residues 833-1132
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 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；291 K；25-30% w/v PEG 8000
0.2M Ammonium Acetate
0.1M Na Citrate pH 6.0
|
Resolution 1.85 Å R-free 0.194 |
| 5WIJ JAK2 Pseudokinase in complex with NU6140 Deposited 2017-07-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
|
Resolution 2.04 Å R-free 0.231 |
| 5WIK JAK2 Pseudokinase in complex with BI-D1870 Deposited 2017-07-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | 584 (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000
|
Resolution 2.60 Å R-free 0.251 |
| 5WIL JAK2 Pseudokinase in complex with AZD7762 Deposited 2017-07-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | YDJ 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
|
Resolution 2.20 Å R-free 0.231 |
| 5WIM JAK2 Pseudokinase in complex with AT9283 Deposited 2017-07-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | 35R 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
|
Resolution 2.55 Å R-free 0.258 |
| 5WIN JAK2 Pseudokinase in complex with JNJ7706621 Deposited 2017-07-19 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
Fragment：UNP residues 536-812
|
Mutation：W659A, W777A, F794H | SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 18%-30%(w/v) polyethylene glycol 4000.
|
Resolution 2.38 Å R-free 0.244 |
| 6AAJ Crystal structure of JAK2 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
834–1132（299 aa）
Fragment：UNP residues 834-1132
|
Mutation：K943A, K945A Non-standard monomer：Yes (specific site not provided by mmCIF) | 9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM sodium citrate(pH6.5), 100mM ammonium phosphate, 20% PEG4000
|
Resolution 2.37 Å R-free 0.262 |
| 6AAJ Crystal structure of JAK2 in complex with peficitinib Deposited 2018-07-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
834–1132（299 aa）
Fragment：UNP residues 834-1132
|
Mutation：K943A, K945A Non-standard monomer：Yes (specific site not provided by mmCIF) | 9T6 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；50mM sodium citrate(pH6.5), 100mM ammonium phosphate, 20% PEG4000
|
Resolution 2.37 Å R-free 0.262 |
| 6BBV Crystal Structure of JAK2 in complex with compound 25 Deposited 2017-10-19 | 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
837–1132（296 aa）
Fragment：Protein kinase 2, residues 837-1132
|
Not recorded | D7D N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；28% PEG-3350, 0.1 M sodium acetate, 0.1M Hepes, pH 7.5
|
Resolution 1.80 Å R-free 0.215 |
| 6BRW JAK2 JH2 in complex with XMU-MP-1 Deposited 2017-12-01 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | 5BS 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 2.03 Å R-free 0.250 |
| 6BS0 JAK2 JH2 in complex with 63552444 Deposited 2017-12-01 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | E4V 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.54 Å R-free 0.195 |
| 6BSS JAK2 JH2 in complex with NU6102 Deposited 2017-12-04 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 1 4SP O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 2.10 Å R-free 0.235 |
| 6DRW JAK2 JH1 in complex with JNJ-7706621 (Crystal Form 2) Deposited 2018-06-13 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；295 K；0.1M Glycyl-glycine pH 8.0
2.5 M Sodium Malonate pH 6.0
|
Resolution 2.30 Å R-free 0.255 |
| 6E2P Structure of human JAK2 FERM/SH2 in complex with Leptin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.1 M MES, pH 6.5, 0.2 M magnesium chloride, 5-10% PEG4000, 10% ethylene glycol
|
Resolution 2.83 Å R-free 0.243 |
| 6E2P Structure of human JAK2 FERM/SH2 in complex with Leptin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 6.5；277.15 K；0.1 M MES, pH 6.5, 0.2 M magnesium chloride, 5-10% PEG4000, 10% ethylene glycol
|
Resolution 2.83 Å R-free 0.243 |
| 6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
|
Resolution 2.65 Å R-free 0.263 |
| 6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
|
Resolution 2.65 Å R-free 0.263 |
| 6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
|
Resolution 2.65 Å R-free 0.263 |
| 6E2Q Structure of human JAK2 FERM/SH2 in complex with Erythropoietin Receptor Deposited 2018-07-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain D
36–514（479 aa）
Fragment：FERM/SH2 (UNP residues 36-514)
|
Not recorded | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.6；277.15 K；100 mM Tris, pH 7.6, 2-4% PEG8000
|
Resolution 2.65 Å R-free 0.263 |
| 6M9H JAK2 JH2 in complex with diaminopyrimidine JAK040 Deposited 2018-08-23 | Different construct Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | J9D 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile × 1 GOL GLYCEROL × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris, pH 8.0
0.2M Sodium acetate
12-20% PEG 4,000
|
Resolution 1.79 Å R-free 0.206 |
| 6OAV JAK2 JH2 in complex with JAK146 Deposited 2019-03-18 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | M3A 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 1.94 Å R-free 0.236 |
| 6OBB JAK2 JH2 in complex with JAK170 Deposited 2019-03-20 | 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
536–812（277 aa）
|
Not recorded | M3Y 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 1.90 Å R-free 0.225 |
| 6OBF JAK2 JH2 in complex with JAK179 Deposited 2019-03-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 1 M4G [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 1.71 Å R-free 0.222 |
| 6OBL JAK2 JH2 in complex with JAK168 Deposited 2019-03-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | M4P [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.06 Å R-free 0.239 |
| 6OCC JAK2 JH2 in complex with JAK190 Deposited 2019-03-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 1 M57 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.03 Å R-free 0.272 |
| 6TPD Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity Deposited 2019-12-13 | 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
842–1130（289 aa）
|
Mutation：Y1007F/Y1008F | QZ8 3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；2.1M Na Malonate pH 6.0/6.5, 0.1M glycine pH 8.2
|
Resolution 1.99 Å R-free 0.278 |
| 6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 | 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 D
840–1132（293 aa）
Fragment：JAK2 kinase domain (UNP residues 840-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
|
Resolution 1.90 Å R-free 0.217 |
| 6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
Fragment：JAK2 kinase domain (UNP residues 840-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
|
Resolution 1.90 Å R-free 0.217 |
| 6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 | Different construct 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
840–1132（293 aa）
Fragment：JAK2 kinase domain (UNP residues 840-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
|
Resolution 1.90 Å R-free 0.217 |
| 6VGL JAK2 JH1 in complex with ruxolitinib Deposited 2020-01-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
840–1132（293 aa）
Fragment：JAK2 kinase domain (UNP residues 840-1132)
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris, pH 5.5, 0.2 M sodium chloride, 25% PEG3350
|
Resolution 1.90 Å R-free 0.217 |
| 6VN8 JAK2 JH1 in complex with baricitinib 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 3JW Baricitinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 1.90 Å R-free 0.215 |
| 6VN8 JAK2 JH1 in complex with baricitinib Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 3JW Baricitinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 1.90 Å R-free 0.215 |
| 6VNB JAK2 JH1 in complex with BL2-084 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6P (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.19 Å R-free 0.261 |
| 6VNB JAK2 JH1 in complex with BL2-084 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6P (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.19 Å R-free 0.261 |
| 6VNC JAK2 JH1 in complex with BL2-096 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.30 Å R-free 0.269 |
| 6VNC JAK2 JH1 in complex with BL2-096 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.30 Å R-free 0.269 |
| 6VNE JAK2 JH1 in complex with Fedratinib 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.32 Å R-free 0.256 |
| 6VNE JAK2 JH1 in complex with Fedratinib Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2TA N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.32 Å R-free 0.256 |
| 6VNF JAK2 JH1 in complex with MA9-086 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.06 Å R-free 0.222 |
| 6VNF JAK2 JH1 in complex with MA9-086 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6S N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.06 Å R-free 0.222 |
| 6VNG JAK2 JH1 in complex with PN2-118 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6M N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.251 |
| 6VNG JAK2 JH1 in complex with PN2-118 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6M N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.251 |
| 6VNH JAK2 JH1 in complex with PN2-123 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | XZS N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.267 |
| 6VNH JAK2 JH1 in complex with PN2-123 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | XZS N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.267 |
| 6VNI JAK2 JH1 in complex with PN3-115 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R61 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.10 Å R-free 0.257 |
| 6VNI JAK2 JH1 in complex with PN3-115 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R61 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.10 Å R-free 0.257 |
| 6VNJ JAK2 JH1 in complex with PN4-014 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R5S 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 1.90 Å R-free 0.211 |
| 6VNJ JAK2 JH1 in complex with PN4-014 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R5S 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 1.90 Å R-free 0.211 |
| 6VNK JAK2 JH1 in complex with PN4-073 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 D
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.244 |
| 6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.244 |
| 6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 | Different construct 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.244 |
| 6VNK JAK2 JH1 in complex with PN4-073 Deposited 2020-01-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.244 |
| 6VNL JAK2 JH1 in complex with SG3-179 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 D
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.257 |
| 6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.257 |
| 6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 | Different construct 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.257 |
| 6VNL JAK2 JH1 in complex with SG3-179 Deposited 2020-01-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 5W2 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.40 Å R-free 0.257 |
| 6VNM JAK2 JH1 in complex with SY5-103 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 B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R5Y 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.20 Å R-free 0.238 |
| 6VNM JAK2 JH1 in complex with SY5-103 Deposited 2020-01-29 | 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 A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R5Y 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.20 Å R-free 0.238 |
| 6VS3 JAK2 JH1 in complex with BL2-057 Deposited 2020-02-10 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.218 |
| 6VS3 JAK2 JH1 in complex with BL2-057 Deposited 2020-02-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | R6V (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.00 Å R-free 0.218 |
| 6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 | 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 D
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.252 |
| 6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.252 |
| 6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 | Different construct 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.252 |
| 6VSN JAK2 JH1 in complex with BL2-110 Deposited 2020-02-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | RG4 (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5.5；291 K；0.1 M Bis-Tris pH 5.5, 0.2 M NaCl, 25% PEG 3350
|
Resolution 2.50 Å R-free 0.252 |
| 6WTN Human JAK2 JH1 domain in complex with Ruxolitinib Deposited 2020-05-03 | 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
835–1132（298 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 3 RXT (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；1.6-2.4 M sodium malonate, pH 5
|
Resolution 1.83 Å R-free 0.208 |
| 6WTO Human JAK2 JH1 domain in complex with Baricitinib Deposited 2020-05-03 | 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
835–1132（298 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 2 3JW Baricitinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；1.6-2.4 M sodium malonate, pH 5
|
Resolution 1.74 Å R-free 0.218 |
| 6WTP Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 3 Deposited 2020-05-03 | 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
835–1132（298 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | U8P tert-butyl 4-[(4-{1-[3-(cyanomethyl)-1-(ethylsulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]benzoate × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；0.1 M SODIUM CITRATE PH 6.0, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE.
REMARK 280 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
|
Resolution 2.50 Å R-free 0.288 |
| 6WTQ Human JAK2 JH1 domain in complex with PROTAC-intermediate linker handle 4 Deposited 2020-05-03 | 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
835–1132（298 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | U8J N-methyl-4-{[4-(1-propyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzamide × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 5；291 K；0.1 M SODIUM CITRATE PH 6.5, 27% PEG 8000 AND 0.2 M AMMONIUM ACETATE.
REMARK 280 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K
|
Resolution 1.80 Å R-free 0.213 |
| 6X8E Crystal structure of JAK2 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
837–1132（296 aa）
Fragment：kinase domain
|
Mutation：M1073S, F1076T 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 7.5；298 K；0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350
|
Resolution 1.75 Å R-free 0.225 |
| 6X8E Crystal structure of JAK2 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 B
837–1132（296 aa）
Fragment：kinase domain
|
Mutation：M1073S, F1076T 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 7.5；298 K；0.1 M HEPES pH 7.5, 0.1 M sodium acetate trihydrate, and 30-35% PEG-3350
|
Resolution 1.75 Å R-free 0.225 |
| 6XJK JAK2 JH2 in complex with JAK067 Deposited 2020-06-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | V4D 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.02 Å R-free 0.273 |
| 7F7W JAK2-JH2 Deposited 2021-06-30 | 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
536–810（275 aa）
Fragment：pseudokinase domain
|
Not recorded | 36H 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1M Tris, pH 8.0 0.2M Sodium acetate, 12-20% PEG 4000
|
Resolution 1.83 Å R-free 0.238 |
| 7F7W JAK2-JH2 Deposited 2021-06-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–810（275 aa）
Fragment：pseudokinase domain
|
Not recorded | 36H 2-((1-(2-fluoro-4-((4-(1-isopropyl-1H-pyrazol-4-yl)-5-methylpyrimidin-2-yl)amino)phenyl)piperidin-4-yl)(methyl)amino)ethan-1-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；0.1M Tris, pH 8.0 0.2M Sodium acetate, 12-20% PEG 4000
|
Resolution 1.83 Å R-free 0.238 |
| 7JYO JAK2 JH2 in complex with JAK064 Deposited 2020-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | VPS 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.16 Å R-free 0.246 |
| 7JYQ JAK2 JH2 in complex with JAK020 Deposited 2020-08-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | GOL GLYCEROL × 1 VPJ N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 1.86 Å R-free 0.221 |
| 7LL4 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114. Deposited 2021-02-03 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | Y5D {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8M Sodium Malonate pH 6.0
|
Resolution 1.31 Å R-free 0.194 |
| 7LL5 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150. Deposited 2021-02-03 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 1 Y5G {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；1.8M Sodium Malonate pH 6.0
|
Resolution 1.50 Å R-free 0.221 |
| 7Q7I JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol Deposited 2021-11-09 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9I8 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
|
Resolution 1.78 Å R-free 0.222 |
| 7Q7K JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol Deposited 2021-11-09 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9I5 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
|
Resolution 1.61 Å R-free 0.204 |
| 7Q7L JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol Deposited 2021-11-09 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9I2 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
|
Resolution 1.97 Å R-free 0.196 |
| 7Q7W JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol Deposited 2021-11-09 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 9HR 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；1.46-1.60 M trisodium citrate (untitrated)
|
Resolution 1.85 Å R-free 0.227 |
| 7REE High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059 Deposited 2021-07-12 | 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
839–1132（294 aa）
Fragment：Protein kinase 2 domain residues 839-1130
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 4LY [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.8M Sodium Malonate pH 6.5
|
Resolution 1.38 Å R-free 0.205 |
| 7RN6 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594 Deposited 2021-07-29 | 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
839–1132（294 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 046 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；1.8M Sodium Malonate pH 6.5
|
Resolution 1.50 Å R-free 0.214 |
| 7SZW JAK2 JH2 in complex with JAK249 Deposited 2021-11-29 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | DVY 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277.15 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 1.91 Å R-free 0.226 |
| 7T0P JAK2 JH2 IN COMPLEX WITH JAK315 Deposited 2021-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Not recorded | E3W 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.04 Å R-free 0.247 |
| 7T0P JAK2 JH2 IN COMPLEX WITH JAK315 Deposited 2021-11-30 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–812（277 aa）
|
Not recorded | E3W 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.04 Å R-free 0.247 |
| 7T1T JAK2 JH2 IN COMPLEX WITH JAK292 Deposited 2021-12-02 | 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
536–812（277 aa）
|
Not recorded | E8I (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；277 K；0.1M TRIS, PH 8.0 0.2M SODIUM ACETATE, 0.001 M TCEP, 12-24% PEG 4,000
|
Resolution 2.08 Å R-free 0.228 |
| 7TEU Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1 Deposited 2022-01-05 | 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
837–1132（296 aa）
|
Mutation：Y1007F, Y1008F | I6C 3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}-4-methylbenzamide × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 4；291 K；200 mM potassium phosphate monobasic, 21% (w/v) PEG 3350
|
Resolution 1.45 Å R-free 0.207 |
| 7UYW Crystal structure of JAK2 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
842–1132（291 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 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；298 K；Crystals of human JAK2 in complex with the ligand were prepared according to established protocols
|
Resolution 2.51 Å R-free 0.260 |
| 8B8N Crystal structure of JAK2 JH2-V617F in complex with Cdk2 inhibitor IV Deposited 2022-10-04 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | GOL GLYCEROL × 3 AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 2.00 Å R-free 0.255 |
| 8B8U Crystal structure of JAK2 JH2-V617F in complex with HTS-A3 Deposited 2022-10-05 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | GOL GLYCEROL × 2 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 15% PEG4000, 0.2M Na-acetate
|
Resolution 1.50 Å R-free 0.259 |
| 8B8U Crystal structure of JAK2 JH2-V617F in complex with HTS-A3 Deposited 2022-10-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | GOL GLYCEROL × 3 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 15% PEG4000, 0.2M Na-acetate
|
Resolution 1.50 Å R-free 0.259 |
| 8B99 Crystal structure of JAK2 JH2-V617F in complex with JNJ-7706621 Deposited 2022-10-05 | 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
536–812（277 aa）
|
Mutation：W777A, F794H, V617F | GOL GLYCEROL × 2 SKE 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 22% PEG4000, 0.2M Na-acetate
|
Resolution 1.60 Å R-free 0.211 |
| 8B9E Crystal structure of JAK2 JH2-V617F in complex with Z902-A3 Deposited 2022-10-05 | 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
536–812（277 aa）
|
Mutation：W777A, F794H, V617F | GOL GLYCEROL × 2 Q7F 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 1.50 Å R-free 0.194 |
| 8B9H Crystal structure of JAK2 JH2 in complex with Z902-A3 Deposited 2022-10-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | Q7F 6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine × 1 GOL GLYCEROL × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 1.50 Å R-free 0.208 |
| 8BA2 Crystal structure of JAK2 JH2-V617F in complex with Z902-A1 Deposited 2022-10-11 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | GOL GLYCEROL × 5 ACT ACETATE ION × 2 Q9X 6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 17% PEG4000, 0.2M Na-acetate
|
Resolution 1.50 Å R-free 0.204 |
| 8BA3 Crystal structure of JAK2 JH2 in complex with Bemcentinib Deposited 2022-10-11 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | Q8U 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine × 1 GOL GLYCEROL × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 16% PEG4000, 0.2M Na-acetate
|
Resolution 1.40 Å R-free 0.197 |
| 8BA4 Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib Deposited 2022-10-11 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | Q8U 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 2.10 Å R-free 0.274 |
| 8BA4 Crystal structure of JAK2 JH2-V617F in complex with Bemcentinib Deposited 2022-10-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, V617F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 2.10 Å R-free 0.274 |
| 8BAB Crystal structure of JAK2 JH2-V617F in complex with CB76 Deposited 2022-10-11 | 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
536–812（277 aa）
|
Mutation：W777A, F794H, V617F | GOL GLYCEROL × 7 Q8N 6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 1.55 Å R-free 0.203 |
| 8BAK Crystal structure of JAK2 JH2-V617F in complex with Reversine Deposited 2022-10-11 | 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
536–812（277 aa）
|
Mutation：W777A, F794H, V617F | GOL GLYCEROL × 5 AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1M Tris pH 8, 20% PEG4000, 0.2M Na-acetate
|
Resolution 1.65 Å R-free 0.207 |
| 8BM2 Crystal structure of JAK2 JH1 in complex with gandotinib Deposited 2022-11-10 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | QQC 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.7 M Na-malonate, 0.1 M Gly-Gly pH 8.2
|
Resolution 1.50 Å R-free 0.202 |
| 8BM2 Crystal structure of JAK2 JH1 in complex with gandotinib Deposited 2022-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | QQC 3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.7 M Na-malonate, 0.1 M Gly-Gly pH 8.2
|
Resolution 1.50 Å R-free 0.202 |
| 8BPV Crystal structure of JAK2 JH1 in complex with pacritinib Deposited 2022-11-18 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 6T3 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；1.6 M Na-malonate, 0.1 M Gly-Gly pH 8.2
|
Resolution 1.70 Å R-free 0.198 |
| 8BPW Crystal structure of JAK2 JH1 in complex with lestaurtinib Deposited 2022-11-18 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2V9 Lestaurtinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；2 M Na-malonate, 0.1 M Gly-Gly pH 8.2
|
Resolution 1.80 Å R-free 0.197 |
| 8BPW Crystal structure of JAK2 JH1 in complex with lestaurtinib Deposited 2022-11-18 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | 2V9 Lestaurtinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；2 M Na-malonate, 0.1 M Gly-Gly pH 8.2
|
Resolution 1.80 Å R-free 0.197 |
| 8BX6 Crystal structure of JAK2 JH1 in complex with cerdulatinib Deposited 2022-12-08 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S5I Cerdulatinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
|
Resolution 1.50 Å R-free 0.202 |
| 8BX9 Crystal structure of JAK2 JH1 in complex with ilginatinib Deposited 2022-12-08 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S59 Ilginatinib × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
|
Resolution 1.40 Å R-free 0.223 |
| 8BX9 Crystal structure of JAK2 JH1 in complex with ilginatinib Deposited 2022-12-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S59 Ilginatinib × 1 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 1.6 M Na-malonate
|
Resolution 1.40 Å R-free 0.223 |
| 8BXC Crystal structure of JAK2 JH1 in complex with itacitinib Deposited 2022-12-08 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S4R Itacitinib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2 M Na-malonate
|
Resolution 1.90 Å R-free 0.212 |
| 8BXC Crystal structure of JAK2 JH1 in complex with itacitinib Deposited 2022-12-08 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | S4R Itacitinib × 1 MLI MALONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2 M Na-malonate
|
Resolution 1.90 Å R-free 0.212 |
| 8BXH Crystal structure of JAK2 JH1 in complex with momelotinib Deposited 2022-12-08 | 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
840–1132（293 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | C87 Momelotinib × 1 MLI MALONATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.2；295 K；0.1 M Gly-Gly pH 8.2, 2.1 M Na-malonate
|
Resolution 1.30 Å R-free 0.168 |
| 8C08 Crystal structure of JAK2 JH2-K539L Deposited 2022-12-16 | 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
536–812（277 aa）
Chain B
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, K539L Mutation：W659A, W777A, F794H, K539L | ATP ADENOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 2 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 20% PEG4000, 0.1 M Mg-acetate, 1 mM ATP, 3 mM MgCl2.
|
Resolution 2.20 Å R-free 0.259 |
| 8C09 Crystal structure of JAK2 JH2-I559F Deposited 2022-12-16 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, I559F | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；277 K；0.1 M Tris pH 8.5, 26% PEG4000, 0.2 M Na-acetate
|
Resolution 1.90 Å R-free 0.257 |
| 8C0A Crystal structure of JAK2 JH2-R683S Deposited 2022-12-16 | 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
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, R683S | GOL GLYCEROL × 1 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 21% PEG4000, 0.1M Na-acetate
|
Resolution 1.70 Å R-free 0.237 |
| 8C0A Crystal structure of JAK2 JH2-R683S Deposited 2022-12-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
536–812（277 aa）
|
Mutation：W659A, W777A, F794H, R683S | GOL GLYCEROL × 1 T7I 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；277 K；0.1 M Tris pH 8.0, 21% PEG4000, 0.1M Na-acetate
|
Resolution 1.70 Å R-free 0.237 |
| 8EX0 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with CDK2-IV Deposited 2022-10-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | AQG 4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 9.5；277 K；CHES, PEG 3000
|
Resolution 1.85 Å R-free 0.228 |
| 8EX1 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with Reversine Deposited 2022-10-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | AD5 N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；HEPES, PEG 3350
|
Resolution 1.50 Å R-free 0.191 |
| 8EX2 Crystal structure of JAK2 JH2 (pseudokinase domain) in complex with HTSA3 Deposited 2022-10-24 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
536–812（277 aa）
|
Mutation：W659A, W777A, F794H | Q2Q 3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one × 1 GOL GLYCEROL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；HEPES, PEG 10K
|
Resolution 1.90 Å R-free 0.203 |
| 8EXK Crystal structure of PTP1B D181A/Q262A phosphatase domain with JAK2 activation loop phosphopeptide Deposited 2022-10-25 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
1000–1015（16 aa）
Fragment：residues 1000-1015 of JAK2
|
Not recorded | PO4 PHOSPHATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281.15 K；14% PEG 8K, 0.10 M Mg Acetate, 0.1 M MES (pH 6.5)
|
Resolution 2.10 Å R-free 0.250 |
| 8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 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 D
1000–1015（16 aa）
Fragment：residues 1000-1015 of JAK2
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 3 NA SODIUM ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 2.10 Å R-free 0.260 |
| 8EYA Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with a JAK2 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 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1000–1015（16 aa）
Fragment：residues 1000-1015 of JAK2
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | EDO 1,2-ETHANEDIOL × 1 CL CHLORIDE ION × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；281.15 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 2.10 Å R-free 0.260 |
| 8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 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 D
1000–1015（16 aa）
Fragment：residues 1000-1015 of JAK2
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 2.35 Å R-free 0.243 |
| 8EYB Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with JAK2 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 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain E
1000–1015（16 aa）
Fragment：residues 1000-1015 of JAK2
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 2.35 Å R-free 0.243 |
| 8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 | 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 E
1000–1015（16 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 3.10 Å R-free 0.291 |
| 8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain F
1000–1015（16 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | No recorded non-water small molecule |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 3.10 Å R-free 0.291 |
| 8F88 Crystal structure of PTP1B D181A/Q262A/C215A phosphatase domain with monophosphorylated JAK2 activation loop phosphopeptide Deposited 2022-11-21 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain G
1000–1015（16 aa）
|
Non-standard monomer：Yes (specific site not provided by mmCIF) | TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；281 K；25% w/v PEG 3350, 0.2 M NaCl, 0.1 M Tris Cl (pH 8.5)
|
Resolution 3.10 Å R-free 0.291 |
| 8G6Z JAK2 crystal structure in complex with Compound 13 Deposited 2023-02-16 | 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
837–1132（296 aa）
Chain B
837–1132（296 aa）
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | YSI (3R)-3-cyclopentyl-3-[(4M)-4-{5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-pyrazol-1-yl]propanenitrile × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
|
Resolution 2.45 Å R-free 0.281 |
| 8G8O The crystal structure of JAK2 in complex with Compound 31 Deposited 2023-02-18 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric |
Chain A
837–1132（296 aa）
Chain B
837–1132（296 aa）
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | YT0 [1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile × 2 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
|
Resolution 2.20 Å R-free 0.231 |
| 8G8X X-ray co-crystal structure of compound 27 in with complex JAK2 Deposited 2023-02-20 | 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
837–1132（296 aa）
Chain B
837–1132（296 aa）
|
Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) Mutation：M1073S, F1076T Non-standard monomer：Yes (specific site not provided by mmCIF) | YT8 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；PEG 3350, ammonium acetate, HEPES
|
Resolution 1.97 Å R-free 0.236 |
| 9ND3 JAK2 pseudokinase domain in complex with diaminotriazole inhibitor Deposited 2025-02-17 | 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
536–812（277 aa）
|
Not recorded | A1BW6 N-[(1r,4r)-4-{3-[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]-2,4-difluorophenyl}cyclohexyl]prop-2-enamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 20%(w/v) polyethylene glycol 4000
|
Resolution 1.62 Å R-free 0.220 |
| 9ND5 JAK2 pseudokinase domain in complex with diaminotriazole covalent inhibitor Deposited 2025-02-17 | 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
536–809（274 aa）
|
Not recorded | A1BXA 4-{[5-amino-1-(3-{[fluorodi(hydroxy)-lambda~4~-sulfanyl]oxy}benzoyl)-1H-1,2,4-triazol-3-yl]amino}benzene-1-sulfonamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；293 K；200 mM Sodium Acetate, 100 mM Tris-HCl, 20% polyethylene glycol 4000
|
Resolution 2.40 Å R-free 0.278 |
161 other PDB entries and 251 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | JAK2_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 1–277； UniProt 536–812 |
