5AIK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aik by Molmil](/molmil-images/mine/5aik) | Human DYRK1A in complex with LDN-211898 | Descriptor: | 4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine, DYRK1A DUAL-SPECIFICITY TYROSINE-PHOSPHORYLATION REGULATED KINASE 1A, PHOSPHATE ION | Authors: | Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Cuny, G, Higgins, J, Edwards, A, Bountra, C, Knapp, S. | Deposit date: | 2015-02-15 | Release date: | 2015-02-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Dyrk1A with Ldn-211898 To be published
|
|
5A54
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a54 by Molmil](/molmil-images/mine/5a54) | DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide | Authors: | Rothweiler, U. | Deposit date: | 2015-06-16 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules J.Med.Chem., 59, 2016
|
|
5V19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5v19 by Molmil](/molmil-images/mine/5v19) | |
5XKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xka by Molmil](/molmil-images/mine/5xka) | Crystal structure of M.tuberculosis PknI kinase domain | Descriptor: | Serine/threonine-protein kinase PknI | Authors: | Yan, Q, Jiang, D, Qian, L, Zhang, Q, Zhang, W, Zhou, W, Mi, K, Guddat, L, Yang, H, Rao, Z. | Deposit date: | 2017-05-06 | Release date: | 2018-05-16 | Method: | X-RAY DIFFRACTION (1.599 Å) | Cite: | Structural Insight into the Activation of PknI Kinase from M. tuberculosis via Dimerization of the Extracellular Sensor Domain. Structure, 25, 2017
|
|
5A4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a4q by Molmil](/molmil-images/mine/5a4q) | DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | Authors: | Rothweiler, U. | Deposit date: | 2015-06-11 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules J.Med.Chem., 59, 2016
|
|
4X7H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x7h by Molmil](/molmil-images/mine/4x7h) | Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor | Descriptor: | Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION | Authors: | Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-02-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
|
|
4X7L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x7l by Molmil](/molmil-images/mine/4x7l) | Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor | Descriptor: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ... | Authors: | Shaffer, P.L, Long, A.M, Chen, H. | Deposit date: | 2014-12-09 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK). J.Med.Chem., 58, 2015
|
|
4X0M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4x0m by Molmil](/molmil-images/mine/4x0m) | Selection of fragments for kinase inhibitor design: decoration is key | Descriptor: | 4-aminopyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | Authors: | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | Deposit date: | 2014-11-21 | Release date: | 2014-12-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Selection of fragments for kinase inhibitor design: decoration is key. J.Med.Chem., 58, 2015
|
|
5TS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ts8 by Molmil](/molmil-images/mine/5ts8) | Z. MAYS CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE | Descriptor: | 1,2-ETHANEDIOL, 5,6-DIBROMOBENZOTRIAZOLE, ACETATE ION, ... | Authors: | Winiewska, M, Kucinska, K, Czapinska, H, Piasecka, A, Bochtler, M, Poznanski, J. | Deposit date: | 2016-10-28 | Release date: | 2018-01-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | STRUCTURAL AND THERMODYNAMIC ANALYSIS OF 5,6-DIBROMOBENZOTRIAZOLE BINDING TO CASEIN KINASE 2 ALPHA To Be Published
|
|
5A6O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5a6o by Molmil](/molmil-images/mine/5a6o) | Crystal structure of the apo form of the unphosphorylated human death associated protein kinase 3 (DAPK3) | Descriptor: | DEATH-ASSOCIATED PROTEIN KINASE 3, GLYCEROL, S-1,2-PROPANEDIOL | Authors: | Rodrigues, T, Reker, D, Welin, M, Caldera, M, Brunner, C, Gabernet, G, Schneider, P, Walse, B, Schneider, G. | Deposit date: | 2015-06-30 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | De Novo Fragment Design for Drug Discovery and Chemical Biology. Angew.Chem.Int.Ed.Engl., 54, 2015
|
|
5ANO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ano by Molmil](/molmil-images/mine/5ano) | Crystal structure of CDK2 processed with the CrystalDirect automated mounting and cryo-cooling technology | Descriptor: | CYCLIN-DEPENDENT KINASE 2 | Authors: | Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A. | Deposit date: | 2015-09-07 | Release date: | 2016-04-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation. Acta Crystallogr.,Sect.D, 72, 2016
|
|
5WNJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wnj by Molmil](/molmil-images/mine/5wnj) | |
4ZSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zsg by Molmil](/molmil-images/mine/4zsg) | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | Descriptor: | 3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | Authors: | Tucker, J, Ogg, D.J. | Deposit date: | 2015-05-13 | Release date: | 2016-05-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site. Acta Crystallogr D Struct Biol, 72, 2016
|
|
4ZTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zth by Molmil](/molmil-images/mine/4zth) | Structure of human p38aMAPK-arylpyridazinylpyridine fragment complex used in inhibitor discovery | Descriptor: | 4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE, 6-chloro-3-phenyl-4-(pyridin-4-yl)pyridazine, BETA-MERCAPTOETHANOL, ... | Authors: | Grum-Tokars, V.L, Roy, S.M, Watterson, D.M. | Deposit date: | 2015-05-14 | Release date: | 2016-06-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | A Selective and Brain Penetrant p38 alpha MAPK Inhibitor Candidate for Neurologic and Neuropsychiatric Disorders That Attenuates Neuroinflammation and Cognitive Dysfunction. J.Med.Chem., 62, 2019
|
|
4ZTR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ztr by Molmil](/molmil-images/mine/4ztr) | Human Aurora A catalytic domain bound to FK1141 | Descriptor: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | Authors: | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | Deposit date: | 2015-05-15 | Release date: | 2016-07-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening. J.Med.Chem., 59, 2016
|
|
4ZSJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zsj by Molmil](/molmil-images/mine/4zsj) | MITOGEN ACTIVATED PROTEIN KINASE 7 IN COMPLEX WITH INHIBITOR | Descriptor: | 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide, GLYCEROL, Mitogen-activated protein kinase 7 | Authors: | Tucker, J, Ogg, D.J. | Deposit date: | 2015-05-13 | Release date: | 2016-05-04 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site. Acta Crystallogr D Struct Biol, 72, 2016
|
|
5AAF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5aaf by Molmil](/molmil-images/mine/5aaf) | Aurora A kinase bound to an imidazopyridine inhibitor (14a) | Descriptor: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide, AURORA KINASE A | Authors: | McIntyre, P.J, Bayliss, R. | Deposit date: | 2015-07-24 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
|
|
4XW4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xw4 by Molmil](/molmil-images/mine/4xw4) | X-ray structure of PKAc with AMPPNP, SP20, calcium ions | Descriptor: | CALCIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Gerlits, O, Tian, J, Das, A, Taylor, S, Langan, P, Heller, T.W, Kovalevsky, A. | Deposit date: | 2015-01-28 | Release date: | 2015-05-06 | Last modified: | 2015-07-01 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT. J.Biol.Chem., 290, 2015
|
|
5XVA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xva by Molmil](/molmil-images/mine/5xva) | Crystal Structure of PAK4 in complex with inhibitor CZH216 | Descriptor: | ETHANOL, Serine/threonine-protein kinase PAK 4, [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.847 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
|
|
5XVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5xvg by Molmil](/molmil-images/mine/5xvg) | Crystal Structure of PAK4 in complex with inhibitor CZH226 | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, Serine/threonine-protein kinase PAK 4, ... | Authors: | Zhao, F, Li, H. | Deposit date: | 2017-06-27 | Release date: | 2018-02-07 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Design of 6-Chloro-4-aminoquinazoline-2-carboxamide Derivatives as Potent and Selective p21-Activated Kinase 4 (PAK4) Inhibitors. J. Med. Chem., 61, 2018
|
|
5X8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5x8i by Molmil](/molmil-images/mine/5x8i) | Crystal structure of human CLK1 in complex with compound 25 | Descriptor: | 5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole, Dual specificity protein kinase CLK1 | Authors: | Sun, Q.Z, Lin, G.F, Li, L.L, Jin, X.T, Huang, L.Y, Zhang, G, Wei, Y.Q, Lu, G.W, Yang, S.Y. | Deposit date: | 2017-03-02 | Release date: | 2017-08-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Discovery of Potent and Selective Inhibitors of Cdc2-Like Kinase 1 (CLK1) as a New Class of Autophagy Inducers J. Med. Chem., 60, 2017
|
|
5AP1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ap1 by Molmil](/molmil-images/mine/5ap1) | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | Descriptor: | 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, DUAL SPECIFICITY PROTEIN KINASE TTK, GLYCEROL, ... | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | Deposit date: | 2015-09-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res., 75, 2015
|
|
5ANI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ani by Molmil](/molmil-images/mine/5ani) | Crystal structure of CDK2 in complex with 6-chloro-7H-purine processed with the CrystalDirect automated mounting and cryo-cooling technology | Descriptor: | 6-chloro-9H-purine, CYCLIN-DEPENDENT KINASE 2 | Authors: | Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A. | Deposit date: | 2015-09-07 | Release date: | 2016-04-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation. Acta Crystallogr.,Sect.D, 72, 2016
|
|
5AP0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ap0 by Molmil](/molmil-images/mine/5ap0) | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | Descriptor: | 1,2-ETHANEDIOL, 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE, DIMETHYL SULFOXIDE, ... | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | Deposit date: | 2015-09-14 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. Cancer Res., 75, 2015
|
|
5BML
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5bml by Molmil](/molmil-images/mine/5bml) | ROCK 1 bound to a pyridine thiazole inhibitor | Descriptor: | N-[4-(2-fluoropyridin-4-yl)thiophen-2-yl]-2-{3-[(methylsulfonyl)amino]phenyl}acetamide, Rho-associated protein kinase 1 | Authors: | Jacobs, M.D. | Deposit date: | 2015-05-22 | Release date: | 2015-06-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors. J.Med.Chem., 58, 2015
|
|