5VC5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vc5 by Molmil](/molmil-images/mine/5vc5) | Crystal structure of human WEE1 kinase domain in complex with PD-166285 | 分子名称: | 1,2-ETHANEDIOL, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | 著者 | Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2017-03-31 | 公開日 | 2017-08-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
|
|
5NHH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nhh by Molmil](/molmil-images/mine/5nhh) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-21 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
|
|
5NGU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ngu by Molmil](/molmil-images/mine/5ngu) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-20 | 公開日 | 2017-04-19 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
|
|
5NHO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nho by Molmil](/molmil-images/mine/5nho) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-22 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
|
|
5NHV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nhv by Molmil](/molmil-images/mine/5nhv) | Human Erk2 with an Erk1/2 inhibitor | 分子名称: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | 登録日 | 2017-03-22 | 公開日 | 2017-04-19 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
|
|
5N1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1f by Molmil](/molmil-images/mine/5n1f) | |
5N1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1v by Molmil](/molmil-images/mine/5n1v) | Crystal structure of the protein kinase CK2 catalytic subunit in complex with pyrazolo-pyrimidine macrocyclic ligand | 分子名称: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | 著者 | Robb, G, Ferguson, A, Hargreaves, D. | 登録日 | 2017-02-06 | 公開日 | 2017-05-17 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | 主引用文献 | Discovery of Pyrazolo[1,5-a]pyrimidine B-Cell Lymphoma 6 (BCL6) Binders and Optimization to High Affinity Macrocyclic Inhibitors. J. Med. Chem., 60, 2017
|
|
5N3F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3f by Molmil](/molmil-images/mine/5n3f) | |
5N3R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3r by Molmil](/molmil-images/mine/5n3r) | |
5N4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n4n by Molmil](/molmil-images/mine/5n4n) | Crystal structure of human Pim-1 kinase in complex with a consensus peptide and fragment like molecule 3,4-dimethyl-5-(1H-1,2,4-triazol-3-yl)thiophene-2-carbonitrile | 分子名称: | 3,4-dimethyl-5-(1~{H}-1,2,4-triazol-3-yl)thiophene-2-carbonitrile, Pimtide, Serine/threonine-protein kinase pim-1 | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-11 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | A crystallographic fragment study with human Pim-1 kinase to be published
|
|
5N1M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1m by Molmil](/molmil-images/mine/5n1m) | |
5N9K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n9k by Molmil](/molmil-images/mine/5n9k) | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF107 (5) | 分子名称: | 1,3-bis(chloranyl)-6-[(~{E})-(4-methoxyphenyl)iminomethyl]dibenzofuran-2,7-diol, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | 登録日 | 2017-02-25 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.643 Å) | 主引用文献 | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals, 11, 2018
|
|
5N9N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n9n by Molmil](/molmil-images/mine/5n9n) | Crystal structure of human Protein kinase CK2 catalytic subunit in complex with the ATP-competitive, tight-binding dibenzofuran inhibitor TF85 (4a) | 分子名称: | (4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Schnitzler, A, Gratz, A, Bollacke, A, Weyrich, M, Kucklaender, U, Wuensch, B, Goetz, C, Niefind, K, Jose, J. | 登録日 | 2017-02-25 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | A pi-Halogen Bond of Dibenzofuranones with the Gatekeeper Phe113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals, 11, 2018
|
|
5N3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3l by Molmil](/molmil-images/mine/5n3l) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, Noradrenaline, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5NAD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nad by Molmil](/molmil-images/mine/5nad) | TTK kinase domain in complex with BAY 1217389 | 分子名称: | BAY 1217389, Dual specificity protein kinase TTK | 著者 | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | 登録日 | 2017-02-27 | 公開日 | 2017-05-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5N1G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n1g by Molmil](/molmil-images/mine/5n1g) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-(2-Amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one | 分子名称: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4R)-4-(2-amino-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-06 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3g by Molmil](/molmil-images/mine/5n3g) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule (R)-1,4-oxazepan-6-ol | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (6~{R})-1,4-oxazepan-6-ol, cAMP-dependent protein kinase catalytic subunit alpha | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N51
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n51 by Molmil](/molmil-images/mine/5n51) | |
5N93
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n93 by Molmil](/molmil-images/mine/5n93) | TTK kinase domain in complex with TC-Mps1-12 | 分子名称: | 4-[[4-azanyl-6-(~{tert}-butylamino)-5-cyano-pyridin-2-yl]amino]benzamide, Dual specificity protein kinase TTK | 著者 | Uitdehaag, J, Willemsen-Seegers, N, de Man, J, Buijsman, R.C, Zaman, G.J.R. | 登録日 | 2017-02-24 | 公開日 | 2017-05-31 | 最終更新日 | 2017-08-23 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity. J. Mol. Biol., 429, 2017
|
|
5QIK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5qik by Molmil](/molmil-images/mine/5qik) | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | 分子名称: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | 著者 | Sheriff, S. | 登録日 | 2018-08-05 | 公開日 | 2018-10-31 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents. ACS Med Chem Lett, 9, 2018
|
|
5N39
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n39 by Molmil](/molmil-images/mine/5n39) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)pyrrolidine | 分子名称: | (2~{S})-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-ium, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N3K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3k by Molmil](/molmil-images/mine/5n3k) | |
5N4X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n4x by Molmil](/molmil-images/mine/5n4x) | |
5N3A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n3a by Molmil](/molmil-images/mine/5n3a) | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | 著者 | Siefker, C, Heine, A, Klebe, G. | 登録日 | 2017-02-08 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.404 Å) | 主引用文献 | A crystallographic fragment study with cAMP-dependent protein kinase A To Be Published
|
|
5N67
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5n67 by Molmil](/molmil-images/mine/5n67) | |