6OBL
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![BU of 6obl by Molmil](/molmil-images/mine/6obl) | JAK2 JH2 in complex with JAK168 | 分子名称: | Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-cyanophenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | 著者 | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2019-03-21 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.061 Å) | 主引用文献 | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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5DPE
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![BU of 5dpe by Molmil](/molmil-images/mine/5dpe) | Thermolysin in complex with inhibitor. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2015-09-12 | 公開日 | 2015-10-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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5DPF
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![BU of 5dpf by Molmil](/molmil-images/mine/5dpf) | Thermolysin in complex with inhibitor. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2015-09-12 | 公開日 | 2015-10-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. J. Comput. Aided Mol. Des., 29, 2015
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6OAV
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![BU of 6oav by Molmil](/molmil-images/mine/6oav) | 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
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6OBB
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![BU of 6obb by Molmil](/molmil-images/mine/6obb) | 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
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6OBF
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![BU of 6obf by Molmil](/molmil-images/mine/6obf) | JAK2 JH2 in complex with JAK179 | 分子名称: | GLYCEROL, Tyrosine-protein kinase JAK2, [4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid | 著者 | Krimmer, S.G, Liosi, M.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 (1.71 Å) | 主引用文献 | 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 | 分子名称: | 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 | 著者 | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2019-03-22 | 公開日 | 2020-03-25 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | 主引用文献 | Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J.Med.Chem., 63, 2020
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5J25
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![BU of 5j25 by Molmil](/molmil-images/mine/5j25) | |
5JS3
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![BU of 5js3 by Molmil](/molmil-images/mine/5js3) | Thermolysin in complex with JC114. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-07 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JT9
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![BU of 5jt9 by Molmil](/molmil-images/mine/5jt9) | Thermolysin in complex with JC106. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-09 | 公開日 | 2016-12-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JXN
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![BU of 5jxn by Molmil](/molmil-images/mine/5jxn) | Thermolysin in complex with JC240. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-13 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JVI
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![BU of 5jvi by Molmil](/molmil-images/mine/5jvi) | Thermolysin in complex with JC148. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-11 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5JSS
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![BU of 5jss by Molmil](/molmil-images/mine/5jss) | Thermolysin in complex with JC149. | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-09 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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5L41
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![BU of 5l41 by Molmil](/molmil-images/mine/5l41) | Thermolysin in complex with JC148 (MPD cryo protectant) | 分子名称: | CALCIUM ION, DIMETHYL SULFOXIDE, Thermolysin, ... | 著者 | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | 登録日 | 2016-05-24 | 公開日 | 2016-12-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands. J. Med. Chem., 59, 2016
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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) | 分子名称: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-18 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | 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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6CB5
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![BU of 6cb5 by Molmil](/molmil-images/mine/6cb5) | |
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) | 分子名称: | 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 | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-19 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 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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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) | 分子名称: | 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 | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-18 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.163 Å) | 主引用文献 | 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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4Y37
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![BU of 4y37 by Molmil](/molmil-images/mine/4y37) | Endothiapepsin in complex with fragement 305 | 分子名称: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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8DFM
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![BU of 8dfm by Molmil](/molmil-images/mine/8dfm) | Ectodomain of full-length wild-type KIT-SCF dimers | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Mast/stem cell growth factor receptor Kit, ... | 著者 | Krimmer, S.G, Bertoletti, N, Mi, W, Schlessinger, J. | 登録日 | 2022-06-22 | 公開日 | 2023-03-29 | 最終更新日 | 2023-04-05 | 実験手法 | ELECTRON MICROSCOPY (3.45 Å) | 主引用文献 | Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention. Proc.Natl.Acad.Sci.USA, 120, 2023
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8DFQ
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![BU of 8dfq by Molmil](/molmil-images/mine/8dfq) | Ectodomain of full-length KIT(T417I,delta418-419)-SCF dimers | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Mast/stem cell growth factor receptor Kit, ... | 著者 | Krimmer, S.G, Bertoletti, N, Mi, W, Schlessinger, J. | 登録日 | 2022-06-22 | 公開日 | 2023-03-29 | 最終更新日 | 2023-04-05 | 実験手法 | ELECTRON MICROSCOPY (3.96 Å) | 主引用文献 | Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention. Proc.Natl.Acad.Sci.USA, 120, 2023
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4Y3G
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4Y3X
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4Y3S
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4Y47
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![BU of 4y47 by Molmil](/molmil-images/mine/4y47) | Endothiapepsin in complex with fragment 162 | 分子名称: | 4-oxo-N-[(1S)-1-(pyridin-3-yl)ethyl]-4-(thiophen-2-yl)butanamide, ACETATE ION, Endothiapepsin, ... | 著者 | Krimmer, S.G, Krug, M, Uehlein, M, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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