7JYO
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![BU of 7jyo by Molmil](/molmil-images/mine/7jyo) | JAK2 JH2 in complex with JAK064 | Descriptor: | 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16127229 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7JYQ
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![BU of 7jyq by Molmil](/molmil-images/mine/7jyq) | JAK2 JH2 in complex with JAK020 | Descriptor: | GLYCEROL, 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, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85941613 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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5UT4
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![BU of 5ut4 by Molmil](/molmil-images/mine/5ut4) | JAK2 JH2 in complex with NVP-BSK805 | Descriptor: | 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
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5UT5
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![BU of 5ut5 by Molmil](/molmil-images/mine/5ut5) | JAK2 JH2 in complex with GLPG0634 | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
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5UT6
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![BU of 5ut6 by Molmil](/molmil-images/mine/5ut6) | JAK2 JH2 in complex with a diaminopyrimidine | Descriptor: | 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.645 Å) | Cite: | JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett, 8, 2017
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6B1C
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![BU of 6b1c by Molmil](/molmil-images/mine/6b1c) | Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) | Descriptor: | 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, Macrophage migration inhibitory factor, SULFATE ION | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.163 Å) | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6B2C
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![BU of 6b2c by Molmil](/molmil-images/mine/6b2c) | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | Descriptor: | Macrophage migration inhibitory factor, SULFATE ION, {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-19 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6B1K
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![BU of 6b1k by Molmil](/molmil-images/mine/6b1k) | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) | Descriptor: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6OAV
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![BU of 6oav by Molmil](/molmil-images/mine/6oav) | JAK2 JH2 in complex with JAK146 | Descriptor: | 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-18 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.939 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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6OBB
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![BU of 6obb by Molmil](/molmil-images/mine/6obb) | JAK2 JH2 in complex with JAK170 | Descriptor: | 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.904 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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6OBL
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![BU of 6obl by Molmil](/molmil-images/mine/6obl) | JAK2 JH2 in complex with JAK168 | Descriptor: | Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | Authors: | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-21 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.061 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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6OCC
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![BU of 6occ by Molmil](/molmil-images/mine/6occ) | JAK2 JH2 in complex with JAK190 | Descriptor: | 2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-22 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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6OBF
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![BU of 6obf by Molmil](/molmil-images/mine/6obf) | JAK2 JH2 in complex with JAK179 | Descriptor: | GLYCEROL, Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | Authors: | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2019-03-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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7T1T
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![BU of 7t1t by Molmil](/molmil-images/mine/7t1t) | JAK2 JH2 IN COMPLEX WITH JAK292 | Descriptor: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2021-12-02 | Release date: | 2022-05-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies Acs Med.Chem.Lett., 13, 2022
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7T0P
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![BU of 7t0p by Molmil](/molmil-images/mine/7t0p) | JAK2 JH2 IN COMPLEX WITH JAK315 | Descriptor: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2021-11-30 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands. J.Med.Chem., 65, 2022
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6XJK
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![BU of 6xjk by Molmil](/molmil-images/mine/6xjk) | JAK2 JH2 in complex with JAK067 | Descriptor: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-06-24 | Release date: | 2020-11-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.023508 Å) | Cite: | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms. J Chem Theory Comput, 16, 2020
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5UT2
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![BU of 5ut2 by Molmil](/molmil-images/mine/5ut2) | JAK2 JH2 in complex with PRT062607 | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, ACETATE ION, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5USZ
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![BU of 5usz by Molmil](/molmil-images/mine/5usz) | JAK2 JH2 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5UT3
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![BU of 5ut3 by Molmil](/molmil-images/mine/5ut3) | JAK2 JH2 in complex with IKK-2 Inhibitor VI | Descriptor: | 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE, ACETATE ION, GLYCEROL, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.501 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5USY
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![BU of 5usy by Molmil](/molmil-images/mine/5usy) | JAK2 JH1 in complex with JNJ-7706621 | Descriptor: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5UT0
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![BU of 5ut0 by Molmil](/molmil-images/mine/5ut0) | JAK2 JH2 in complex with AT9283 | Descriptor: | 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.102 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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5UT1
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![BU of 5ut1 by Molmil](/molmil-images/mine/5ut1) | JAK2 JH2 in complex with BI-D1870 | Descriptor: | (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Schlessinger, J. | Deposit date: | 2017-02-14 | Release date: | 2017-06-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett, 8, 2017
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