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PDB: 25 件
6DRW
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BU of 6drw by Molmil
JAK2 JH1 in complex with JNJ-7706621 (Crystal Form 2)
分子名称: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Schlessinger, J.
登録日2018-06-13
公開日2018-07-18
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.303 Å)
主引用文献JAK2 JH2 Binders
To Be Published
7JYO
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BU of 7jyo by Molmil
JAK2 JH2 in complex with JAK064
分子名称: 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
登録日2020-08-31
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.16127229 Å)
主引用文献Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Tetrahedron Lett., 77, 2021
7JYQ
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BU of 7jyq by Molmil
JAK2 JH2 in complex with JAK020
分子名称: 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
著者Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
登録日2020-08-31
公開日2021-07-14
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85941613 Å)
主引用文献Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Tetrahedron Lett., 77, 2021
6BS0
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BU of 6bs0 by Molmil
JAK2 JH2 in complex with 63552444
分子名称: 4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine, GLYCEROL, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Schlessinger, J.
登録日2017-12-01
公開日2018-08-22
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.541 Å)
主引用文献JAK2 JH2 Binders
To Be Published
6BRW
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BU of 6brw by Molmil
JAK2 JH2 in complex with XMU-MP-1
分子名称: 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, ACETATE ION, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-12-01
公開日2018-08-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.031 Å)
主引用文献JAK2 JH2 Binders
To Be Published
6BSS
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BU of 6bss by Molmil
JAK2 JH2 in complex with NU6102
分子名称: GLYCEROL, O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Schlessinger, J.
登録日2017-12-04
公開日2018-08-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献JAK2 JH2 Binders
To Be Published
3R7D
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BU of 3r7d by Molmil
Crystal Structure of Unliganded Aspartate Transcarbamoylase from Bacillus subtilis
分子名称: Aspartate carbamoyltransferase, PHOSPHATE ION
著者Puleo, D.E, Harris, K.M, Cockrell, G.M, Kantrowitz, E.R.
登録日2011-03-22
公開日2011-06-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.196 Å)
主引用文献Crystallographic Snapshots of the Complete Catalytic Cycle of the Unregulated Aspartate Transcarbamoylase from Bacillus subtilis.
J.Mol.Biol., 411, 2011
6M9H
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BU of 6m9h by Molmil
JAK2 JH2 in complex with diaminopyrimidine JAK040
分子名称: 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J, Jorgensen, W.L.
登録日2018-08-23
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献JAK2 JH2 Binders
To Be Published
5UT2
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BU of 5ut2 by Molmil
JAK2 JH2 in complex with PRT062607
分子名称: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide, ACETATE ION, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5USZ
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BU of 5usz by Molmil
JAK2 JH2 in complex with JNJ-7706621
分子名称: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.103 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5UT4
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BU of 5ut4 by Molmil
JAK2 JH2 in complex with NVP-BSK805
分子名称: 8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
5UT3
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BU of 5ut3 by Molmil
JAK2 JH2 in complex with IKK-2 Inhibitor VI
分子名称: 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE, ACETATE ION, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.501 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5UT1
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BU of 5ut1 by Molmil
JAK2 JH2 in complex with BI-D1870
分子名称: (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
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5UT6
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BU of 5ut6 by Molmil
JAK2 JH2 in complex with a diaminopyrimidine
分子名称: 4-({4-amino-6-[3-(hydroxymethyl)-1H-pyrazol-1-yl]pyrimidin-2-yl}amino)benzonitrile, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.645 Å)
主引用文献JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
5USY
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BU of 5usy by Molmil
JAK2 JH1 in complex with JNJ-7706621
分子名称: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, GLYCEROL, SULFATE ION, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5UT0
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BU of 5ut0 by Molmil
JAK2 JH2 in complex with AT9283
分子名称: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea, ACETATE ION, DIMETHYL SULFOXIDE, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.102 Å)
主引用文献Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
ACS Med Chem Lett, 8, 2017
5UT5
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BU of 5ut5 by Molmil
JAK2 JH2 in complex with GLPG0634
分子名称: ACETATE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Puleo, D.E, Schlessinger, J.
登録日2017-02-14
公開日2017-06-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules.
ACS Med Chem Lett, 8, 2017
6XJK
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BU of 6xjk by Molmil
JAK2 JH2 in complex with JAK067
分子名称: 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
登録日2020-06-24
公開日2020-11-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.023508 Å)
主引用文献Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
3R7F
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BU of 3r7f by Molmil
Crystal Structure of CP-bound Aspartate Transcarbamoylase from Bacillus subtilis
分子名称: Aspartate carbamoyltransferase, PHOSPHATE ION, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER
著者Cockrell, G.M, Harris, K.M, Puleo, D.E, Kantrowitz, E.R.
登録日2011-03-22
公開日2011-06-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献Crystallographic Snapshots of the Complete Catalytic Cycle of the Unregulated Aspartate Transcarbamoylase from Bacillus subtilis.
J.Mol.Biol., 411, 2011
3R7L
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BU of 3r7l by Molmil
Crystal Structure of PALA-bound Aspartate Transcarbamoylase from Bacillus subtilis
分子名称: Aspartate carbamoyltransferase, N-(PHOSPHONACETYL)-L-ASPARTIC ACID, PHOSPHATE ION
著者Harris, K.M, Cockrell, G.M, Puleo, D.E, Kantrowitz, E.R.
登録日2011-03-22
公開日2011-06-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.585 Å)
主引用文献Crystallographic Snapshots of the Complete Catalytic Cycle of the Unregulated Aspartate Transcarbamoylase from Bacillus subtilis.
J.Mol.Biol., 411, 2011
6OAV
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BU of 6oav by Molmil
JAK2 JH2 in complex with JAK146
分子名称: 5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2
著者Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L.
登録日2019-03-18
公開日2020-03-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.939 Å)
主引用文献Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
6OBB
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BU of 6obb by Molmil
JAK2 JH2 in complex with JAK170
分子名称: 5-amino-N-phenyl-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carboxamide, Tyrosine-protein kinase JAK2
著者Krimmer, S.G, Liosi, M.E, Puleo, D.E, Schlessinger, J, Jorgensen, W.L.
登録日2019-03-20
公開日2020-03-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.904 Å)
主引用文献Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.
J.Med.Chem., 63, 2020
7MK7
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BU of 7mk7 by Molmil
Augmentor domain of augmentor-beta
分子名称: ALK and LTK ligand 1,Maltodextrin-binding protein, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Krimmer, S.G, Reshetnyak, A.V, Puleo, D.E, Schlessinger, J.
登録日2021-04-21
公開日2021-11-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.42815185 Å)
主引用文献Structural basis for ligand reception by anaplastic lymphoma kinase.
Nature, 600, 2021
5IH8
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BU of 5ih8 by Molmil
MELK in complex with NVS-MELK1
分子名称: Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
著者Sprague, E.R, Puleo, D.E.
登録日2016-02-29
公開日2016-06-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
5IH9
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BU of 5ih9 by Molmil
MELK in complex with NVS-MELK8A
分子名称: 1-methyl-4-[4-(4-{3-[(piperidin-4-yl)methoxy]pyridin-4-yl}-1H-pyrazol-1-yl)phenyl]piperazine, Maternal embryonic leucine zipper kinase
著者Sprague, E.R, Puleo, D.E.
登録日2016-02-29
公開日2016-06-01
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016

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件を2024-05-15に公開中

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