1OZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1oz1 by Molmil](/molmil-images/mine/1oz1) | P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR | Descriptor: | 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL, Mitogen-activated protein kinase 14 | Authors: | Lovejoy, B, Villasenor, A, Browner, M, Dunten, P. | Deposit date: | 2003-04-07 | Release date: | 2003-09-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase. J.Med.Chem., 46, 2003
|
|
1PXI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxi by Molmil](/molmil-images/mine/1pxi) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,5-Dichloro-thiophen-3-yl)-pyrimidin-2-ylamine | Descriptor: | 4-(2,5-DICHLOROTHIEN-3-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
|
|
1PW2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pw2 by Molmil](/molmil-images/mine/1pw2) | APO STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2 | Descriptor: | Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-06-30 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the
activation loop. Structure, 11, 2003
|
|
1PXJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxj by Molmil](/molmil-images/mine/1pxj) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamine | Descriptor: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-AMINE, Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
|
|
1Q4L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q4l by Molmil](/molmil-images/mine/1q4l) | GSK-3 Beta complexed with Inhibitor I-5 | Descriptor: | 2-CHLORO-5-[4-(3-CHLORO-PHENYL)-2,5-DIOXO-2,5-DIHYDRO-1H-PYRROL-3-YLAMINO]-BENZOIC ACID, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-08-04 | Release date: | 2003-10-14 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors J.Mol.Biol., 333, 2003
|
|
1PYE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pye by Molmil](/molmil-images/mine/1pye) | Crystal structure of CDK2 with inhibitor | Descriptor: | Cell division protein kinase 2, [2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE | Authors: | Zhang, F, Hamdouchi, C. | Deposit date: | 2003-07-08 | Release date: | 2004-07-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The discovery of a new structural class of cyclin-dependent kinase inhibitors, aminoimidazo[1,2-a]pyridines. MOL.CANCER THER., 3, 2004
|
|
1Q61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q61 by Molmil](/molmil-images/mine/1q61) | PKA triple mutant model of PKB | Descriptor: | N-OCTANOYL-N-METHYLGLUCAMINE, cAMP-dependent protein kinase inhibitor, alpha form, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-08-12 | Release date: | 2003-09-30 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
|
|
1PXO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxo by Molmil](/molmil-images/mine/1pxo) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine | Descriptor: | Cell division protein kinase 2, [4-(2-AMINO-4-METHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(3-NITRO-PHENYL)-AMINE | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2003-07-04 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J.Med.Chem., 47, 2004
|
|
1NA7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1na7 by Molmil](/molmil-images/mine/1na7) | |
1PMV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pmv by Molmil](/molmil-images/mine/1pmv) | The structure of JNK3 in complex with a dihydroanthrapyrazole inhibitor | Descriptor: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE, Mitogen-activated protein kinase 10 | Authors: | Scapin, G, Patel, S.B, Lisnock, J, Becker, J.W, LoGrasso, P.V. | Deposit date: | 2003-06-11 | Release date: | 2003-09-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity Chem.Biol., 10, 2003
|
|
1PXM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxm by Molmil](/molmil-images/mine/1pxm) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 3-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol | Descriptor: | 3-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2 | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2003-07-04 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J.Med.Chem., 47, 2004
|
|
1Q5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q5k by Molmil](/molmil-images/mine/1q5k) | crystal structure of Glycogen synthase kinase 3 in complexed with inhibitor | Descriptor: | Glycogen synthase kinase-3 beta, N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA | Authors: | Bhat, R, Xue, Y, Berg, S, Hellberg, S, Ormo, M, Nilsson, Y, Radesater, A.C, Jerning, E, Markgren, P.O, Borgegard, T, Nylof, M, Gimenez-Cassina, A, Hernandez, F, Lucas, J.J, Diaz-Mido, J, Avila, J. | Deposit date: | 2003-08-08 | Release date: | 2004-08-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural insights and biological effects of glycogen synthase kinase 3-specific inhibitor AR-A014418. J.Biol.Chem., 278, 2003
|
|
1PYX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pyx by Molmil](/molmil-images/mine/1pyx) | GSK-3 Beta complexed with AMP-PNP | Descriptor: | Glycogen synthase kinase-3 beta, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-07-09 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors J.Mol.Biol., 333, 2003
|
|
1Q62
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q62 by Molmil](/molmil-images/mine/1q62) | PKA double mutant model of PKB | Descriptor: | cAMP-dependent protein kinase inhibitor, alpha form, cAMP-dependent protein kinase, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-08-12 | Release date: | 2003-09-30 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
|
|
1PXK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxk by Molmil](/molmil-images/mine/1pxk) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)pyrimidin-2-yl]-N'-hydroxyiminoformamide | Descriptor: | Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)PYRIMIDIN-2-YL]-N'-HYDROXYIMIDOFORMAMIDE | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
|
|
1PXN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxn by Molmil](/molmil-images/mine/1pxn) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 4-[4-(4-Methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-ylamino]-phenol | Descriptor: | 4-[4-(4-METHYL-2-METHYLAMINO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-PHENOL, Cell division protein kinase 2 | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2003-07-04 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J.Med.Chem., 47, 2004
|
|
1Q3D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q3d by Molmil](/molmil-images/mine/1q3d) | GSK-3 Beta complexed with Staurosporine | Descriptor: | GLYCOGEN SYNTHASE KINASE-3 BETA, STAUROSPORINE | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-07-29 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors J.Mol.Biol., 333, 2003
|
|
1PMU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pmu by Molmil](/molmil-images/mine/1pmu) | The crystal structure of JNK3 in complex with a phenantroline inhibitor | Descriptor: | 9-(4-HYDROXYPHENYL)-2,7-PHENANTHROLINE, CHLORIDE ION, Mitogen-activated protein kinase 10 | Authors: | Scapin, G, Patel, S.B, Lisnock, J, Becker, J.W, LoGrasso, P.V. | Deposit date: | 2003-06-11 | Release date: | 2003-09-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The structure of JNK3 in complex with small molecule inhibitors: structural basis for potency and selectivity Chem.Biol., 10, 2003
|
|
1PXP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxp by Molmil](/molmil-images/mine/1pxp) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine | Descriptor: | Cell division protein kinase 2, N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE | Authors: | Wang, S, Meades, C, Wood, G, Osnowski, A, Anderson, S, Yuill, R, Thomas, M, Mezna, M, Jackson, W, Midgley, C, Griffiths, G, McNae, I, Wu, S.Y, McInnes, C, Zheleva, D, Walkinshaw, M.D, Fischer, P.M. | Deposit date: | 2003-07-04 | Release date: | 2004-04-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J.Med.Chem., 47, 2004
|
|
1Q24
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q24 by Molmil](/molmil-images/mine/1q24) | PKA double mutant model of PKB in complex with MgATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, cAMP-dependent Protein Kinase Inhibitor, ... | Authors: | Gassel, M, Breitenlechner, C.B, Rueger, P, Jucknischke, U, Schneider, T, Huber, R, Bossemeyer, D, Engh, R.A. | Deposit date: | 2003-07-23 | Release date: | 2003-08-19 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Mutants of protein kinase A that mimic the ATP-binding site of protein kinase B (AKT) J.Mol.Biol., 329, 2003
|
|
1PXL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pxl by Molmil](/molmil-images/mine/1pxl) | HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR [4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-trifluoromethyl-phenyl)-amine | Descriptor: | 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, Cell division protein kinase 2 | Authors: | Wu, S.Y, McNae, I, Kontopidis, G, McClue, S.J, McInnes, C, Stewart, K.J, Wang, S, Zheleva, D.I, Marriage, H, Lane, D.P, Taylor, P, Fischer, P.M, Walkinshaw, M.D. | Deposit date: | 2003-07-04 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of a novel family of CDK inhibitors with the program LIDAEUS: structural basis for ligand-induced disordering of the activation loop Structure, 11, 2003
|
|
1Q3W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q3w by Molmil](/molmil-images/mine/1q3w) | GSK-3 Beta complexed with Alsterpaullone | Descriptor: | 9-NITRO-5,12-DIHYDRO-7H-BENZO[2,3]AZEPINO[4,5-B]INDOL-6-ONE, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-08-01 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors J.Mol.Biol., 333, 2003
|
|
1Q41
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q41 by Molmil](/molmil-images/mine/1q41) | GSK-3 Beta complexed with Indirubin-3'-monoxime | Descriptor: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME, GLYCOGEN SYNTHASE KINASE-3 BETA | Authors: | Bertrand, J.A, Thieffine, S, Vulpetti, A, Cristiani, C, Valsasina, B, Knapp, S, Kalisz, H.M, Flocco, M. | Deposit date: | 2003-08-01 | Release date: | 2003-10-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Characterization of the Gsk-3Beta Active Site Using Selective and Non-selective ATP-Mimetic Inhibitors J.Mol.Biol., 333, 2003
|
|
1PME
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1pme by Molmil](/molmil-images/mine/1pme) | |
6SO1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6so1 by Molmil](/molmil-images/mine/6so1) | Fragment N13569a in complex with MAP kinase p38-alpha | Descriptor: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-28 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
|
|