4BGQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4bgq by Molmil](/molmil-images/mine/4bgq) | Crystal structure of the human CDKL5 kinase domain | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CYCLIN-DEPENDENT KINASE-LIKE 5, ... | Authors: | Canning, P, Krojer, T, Goubin, S, Mahajan, P, Vollmar, M, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2013-03-28 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function. Cell Rep, 22, 2018
|
|
4EH2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eh2 by Molmil](/molmil-images/mine/4eh2) | Human p38 MAP kinase in complex with NP-F1 and RL87 | Descriptor: | 3-phenylquinazolin-4(3H)-one, Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
|
|
4FG8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fg8 by Molmil](/molmil-images/mine/4fg8) | Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-315 in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type 1 | Authors: | Zha, M, Zhong, C, Ou, Y, Wang, J, Han, L, Ding, J. | Deposit date: | 2012-06-04 | Release date: | 2013-01-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI. Plos One, 7, 2012
|
|
4CV9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cv9 by Molmil](/molmil-images/mine/4cv9) | MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
|
|
4FKP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fkp by Molmil](/molmil-images/mine/4fkp) | |
3ZO1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zo1 by Molmil](/molmil-images/mine/3zo1) | The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors | Descriptor: | 6-(1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | Authors: | Allen, C.E, Chow, C.L, Caldwell, J.J, Westwood, I.M, van Montfort, R.L, Collins, I. | Deposit date: | 2013-02-20 | Release date: | 2013-03-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases. Bioorg. Med. Chem., 21, 2013
|
|
4FIF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fif by Molmil](/molmil-images/mine/4fif) | Catalytic domain of human PAK4 with RPKPLVDP peptide | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Serine/threonine-protein kinase PAK 4 | Authors: | Ha, B.H, Boggon, T.J. | Deposit date: | 2012-06-08 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Type II p21-activated kinases (PAKs) are regulated by an autoinhibitory pseudosubstrate. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
3ZSG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsg by Molmil](/molmil-images/mine/3zsg) | X-ray structure of p38alpha bound to TAK-715 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 14, TAK-715, octyl beta-D-glucopyranoside | Authors: | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | Deposit date: | 2011-06-28 | Release date: | 2012-06-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr. D Biol. Crystallogr., 68, 2012
|
|
4GRB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4grb by Molmil](/molmil-images/mine/4grb) | Casein kinase 2 (CK2) bound to inhibitor | Descriptor: | 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid, CHLORIDE ION, Casein kinase II subunit alpha | Authors: | Larsen, N.A, Dowling, J.E, Ferguson, A.D. | Deposit date: | 2012-08-24 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett, 4, 2013
|
|
3ZSH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zsh by Molmil](/molmil-images/mine/3zsh) | X-ray structure of p38alpha bound to SCIO-469 | Descriptor: | 2-(6-chloro-5-{[(2R,5S)-4-(4-fluorobenzyl)-2,5-dimethylpiperazin-1-yl]carbonyl}-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide, MITOGEN-ACTIVATED PROTEIN KINASE 14, octyl beta-D-glucopyranoside | Authors: | Azevedo, R, van Zeeland, M, Raaijmakers, H, Kazemier, B, Oubrie, A. | Deposit date: | 2011-06-28 | Release date: | 2012-06-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | X-ray structure of p38 alpha bound to TAK-715: comparison with three classic inhibitors. Acta Crystallogr. D Biol. Crystallogr., 68, 2012
|
|
4H36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h36 by Molmil](/molmil-images/mine/4h36) | Crystal Structure of JNK3 in Complex with ATF2 Peptide | Descriptor: | Cyclic AMP-dependent transcription factor ATF-2, Mitogen-activated protein kinase 10 | Authors: | Nwachukwu, J.C, Laughlin, J.D, Figuera-Losada, M, Cherry, L, Nettles, K.W, LoGrasso, P.V. | Deposit date: | 2012-09-13 | Release date: | 2012-11-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases. Structure, 20, 2012
|
|
3ZLW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3zlw by Molmil](/molmil-images/mine/3zlw) | Crystal structure of MEK1 in complex with fragment 3 | Descriptor: | (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 MAPK/ERK KINASE 1, MEK 1, ... | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-04 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4D9T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d9t by Molmil](/molmil-images/mine/4d9t) | Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | Descriptor: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | Authors: | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | Deposit date: | 2012-01-12 | Release date: | 2012-04-25 | Last modified: | 2012-05-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles. Nat.Chem.Biol., 8, 2012
|
|
4D2S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d2s by Molmil](/molmil-images/mine/4d2s) | Human TTK in complex with a Dyrk1B inhibitor | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Authors: | Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. | Deposit date: | 2014-05-12 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015
|
|
4GT3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4gt3 by Molmil](/molmil-images/mine/4gt3) | |
4D9U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d9u by Molmil](/molmil-images/mine/4d9u) | Rsk2 C-terminal Kinase Domain, (E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | Descriptor: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate | Authors: | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | Deposit date: | 2012-01-12 | Release date: | 2012-04-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles. Nat.Chem.Biol., 8, 2012
|
|
4C4F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4c4f by Molmil](/molmil-images/mine/4c4f) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
|
|
4C4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4c4h by Molmil](/molmil-images/mine/4c4h) | Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | Authors: | Naud, S, Westwood, I.M, Faisal, A, Sheldrake, P, Bavetsias, V, Atrash, B, Liu, M, Hayes, A, Schmitt, J, Wood, A, Choi, V, Boxall, K, Mak, G, Gurden, M, Valenti, M, de Haven Brandon, A, Henley, A, Baker, R, McAndrew, C, Matijssen, B, Burke, R, Eccles, S.A, Raynaud, F.I, Linardopoulos, S, van Montfort, R, Blagg, J. | Deposit date: | 2013-09-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-Based Design of Orally Bioavailable 1H-Pyrrolo[3, 2-C]Pyridine Inhibitors of the Mitotic Kinase Monopolar Spindle 1 (Mps1). J.Med.Chem., 56, 2013
|
|
4C34
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4c34 by Molmil](/molmil-images/mine/4c34) | PKA-S6K1 Chimera with Staurosporine bound | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | Authors: | Couty, S, Westwood, I.M, Kalusa, A, Cano, C, Travers, J, Boxall, K, Chow, C.L, Burns, S, Schmitt, J, Pickard, L, Barillari, C, McAndrew, P.C, Clarke, P.A, Linardopoulos, S, Griffin, R.J, Aherne, G.W, Raynaud, F.I, Workman, P, Jones, K, van Montfort, R.L.M. | Deposit date: | 2013-08-21 | Release date: | 2013-10-09 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design. Oncotarget, 4, 2013
|
|
4E6A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e6a by Molmil](/molmil-images/mine/4e6a) | p38a-PIA23 complex | Descriptor: | (2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate, Mitogen-activated protein kinase 14 | Authors: | Livnah, O, Tzarum, N, Eisenberg-Domovich, Y. | Deposit date: | 2012-03-15 | Release date: | 2012-10-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Lipid Molecules Induce p38 alpha Activation via a Novel Molecular Switch. J.Mol.Biol., 424, 2012
|
|
4ENY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eny by Molmil](/molmil-images/mine/4eny) | Crystal Structure of Pim-1 kinase in complex with (2E,5Z)-2-(2-chlorophenylimino)-5-(4-hydroxy-3-methoxybenzylidene)thiazolidin-4-one | Descriptor: | (2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazolidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Parker, L.J, Handa, N, Yokoyama, S. | Deposit date: | 2012-04-13 | Release date: | 2012-08-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor Acta Crystallogr.,Sect.F, 68, 2012
|
|
4EH6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eh6 by Molmil](/molmil-images/mine/4eh6) | Human p38 MAP kinase in complex with NP-F5 and RL87 | Descriptor: | Mitogen-activated protein kinase 14, N-phenylpyridine-3-carboxamide, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Over, B, Gruetter, C, Waldmann, H, Rauh, D. | Deposit date: | 2012-04-02 | Release date: | 2012-12-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Natural-product-derived fragments for fragment-based ligand discovery. Nat Chem, 5, 2012
|
|
4EQM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eqm by Molmil](/molmil-images/mine/4eqm) | |
4ERW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4erw by Molmil](/molmil-images/mine/4erw) | CDK2 in complex with staurosporine | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | Authors: | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-04-20 | Release date: | 2012-08-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
|
|
4EK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ek5 by Molmil](/molmil-images/mine/4ek5) | |