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5J1W
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BU of 5j1w by Molmil
Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW31 (compound 14)
Descriptor: Dual specificity protein kinase CLK1, GLYCEROL, PHOSPHATE ION, ...
Authors:Chaikuad, A, Esvan, Y.J, Zeinyeh, W, Boibessot, T, Nauton, L, Thery, V, Loaec, N, Meijer, L, Giraud, F, Moreau, P, Anizon, F, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2016-03-29
Release date:2016-05-04
Last modified:2016-05-11
Method:X-RAY DIFFRACTION (2.42 Å)
Cite:Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Eur.J.Med.Chem., 118, 2016
5J1V
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Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13)
Descriptor: Dual specificity protein kinase CLK1, GLYCEROL, pyrido[3,4-g]quinazoline-2,10-diamine
Authors:Chaikuad, A, Esvan, Y.J, Zeinyeh, W, Boibessot, T, Nauton, L, Thery, V, Loaec, N, Meijer, L, Giraud, F, Moreau, P, Anizon, F, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2016-03-29
Release date:2016-05-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.52 Å)
Cite:Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Eur.J.Med.Chem., 118, 2016
4GW8
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BU of 4gw8 by Molmil
Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and Leucettine L41
Descriptor: 1,2-ETHANEDIOL, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, Consensus peptide (Pimtide), ...
Authors:Filippakopoulos, P, Bullock, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2012-09-01
Release date:2012-10-03
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B.
J.Med.Chem., 55, 2012
8P08
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BU of 8p08 by Molmil
Crystal structure of human CLK1 in complex with Leucettinib-21
Descriptor: (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1
Authors:Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-05-09
Release date:2023-05-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of human CLK1 bound in complex with Leucettinib-21
To Be Published
8P04
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BU of 8p04 by Molmil
Crystal structure of human CLK1 in complex with Leucettinib-92
Descriptor: (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1
Authors:Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-05-09
Release date:2023-05-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
8P05
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BU of 8p05 by Molmil
Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92
Descriptor: (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION
Authors:Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-05-09
Release date:2023-05-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B.
J.Med.Chem., 66, 2023
1YGJ
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BU of 1ygj by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
Descriptor: (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL, Pyridoxal kinase
Authors:Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
Deposit date:2005-01-05
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005
1YGK
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BU of 1ygk by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
Descriptor: Pyridoxal kinase, R-ROSCOVITINE
Authors:Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
Deposit date:2005-01-05
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005
1YHJ
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Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
Descriptor: (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL, Pyridoxal Kinase
Authors:Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
Deposit date:2005-01-09
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives.
J.Biol.Chem., 280, 2005
3BHT
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BU of 3bht by Molmil
Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor meriolin 3
Descriptor: 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Cell division protein kinase 2, Cyclin-A2, ...
Authors:Echalier, A, Bettayeb, K, Ferandin, Y, Lozach, O, Clement, M, Valette, A, Liger, F, Marquet, B, Morris, J.C, Endicott, J.A, Joseph, B, Meijer, L.
Deposit date:2007-11-29
Release date:2008-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Meriolins, a new class of cell death inducing kinase inhibitors with enhanced selectivity for cyclin-dependent kinases
Cancer Res., 67, 2007
3BHV
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BU of 3bhv by Molmil
Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor variolin B
Descriptor: 9-amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol, Cell division protein kinase 2, Cyclin-A2, ...
Authors:Echalier, A, Bettayeb, K, Ferandin, Y, Lozach, O, Clement, M, Valette, A, Liger, F, Marquet, B, Morris, J.C, Endicott, J.A, Joseph, B, Meijer, L.
Deposit date:2007-11-29
Release date:2008-02-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Meriolins, a new class of cell death inducing kinase inhibitors with enhanced selectivity for cyclin-dependent kinases
Cancer Res., 67, 2007
3BHU
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BU of 3bhu by Molmil
Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor meriolin 5
Descriptor: 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Cell division protein kinase 2, Cyclin-A2, ...
Authors:Echalier, A, Bettayeb, K, Ferandin, Y, Lozach, O, Clement, M, Valette, A, Liger, F, Marquet, B, Morris, J.C, Endicott, J.A, Joseph, B, Meijer, L.
Deposit date:2007-11-29
Release date:2008-02-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Meriolins, a new class of cell death inducing kinase inhibitors with enhanced selectivity for cyclin-dependent kinases
Cancer Res., 67, 2007
1W0X
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BU of 1w0x by Molmil
Crystal structure of human CDK2 in complex with the inhibitor olomoucine.
Descriptor: CYCLIN-DEPENDENT KINASE 2, OLOMOUCINE
Authors:Schulze-Gahmen, U, Meijer, L, Kim, S.-H.
Deposit date:2004-06-14
Release date:2005-01-14
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multiple Modes of Ligand Recognition: Crystal Structures of Cyclin-Dependent Protein Kinase 2 in Complex with ATP and Two Inhibitors, Olomoucine and Isopentenyladenine.
Proteins, 22, 1995
1XO2
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BU of 1xo2 by Molmil
Crystal structure of a human cyclin-dependent kinase 6 complex with a flavonol inhibitor, fisetin
Descriptor: 3,7,3',4'-TETRAHYDROXYFLAVONE, Cell division protein kinase 6, Cyclin
Authors:Lu, H.S, Chang, D.J, Baratte, B, Meijer, L, Schulze-Gahmen, U.
Deposit date:2004-10-05
Release date:2005-03-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of a Human Cyclin-Dependent Kinase 6 Complex with a Flavonol Inhibitor, Fisetin.
J.Med.Chem., 48, 2005
4AZF
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BU of 4azf by Molmil
Human DYRK2 in complex with Leucettine L41
Descriptor: 1,2-ETHANEDIOL, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, DYRK2 DUAL-SPECIFICITY TYROSINE-PHOSPHORYLATION REGULATED KINASE 2, ...
Authors:Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Tahtouh, T, Burgy, G, Durieu, E, Lozach, O, Cochet, C, Schmid, R.S, Lo, D.C, Delhommel, F, Carreaux, F, Bazureau, J.P, Meijer, L, Edwards, A, Bountra, C, Knapp, S.
Deposit date:2012-06-25
Release date:2012-09-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Selectivity, Co-Crystal Structures and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
J.Med.Chem., 55, 2012
4AZE
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BU of 4aze by Molmil
Human DYRK1A in complex with Leucettine L41
Descriptor: 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A
Authors:Elkins, J.M, Soundararajan, M, Muniz, J.R.C, Tahtouh, T, Burgy, G, Durieu, E, Lozach, O, Cochet, C, Schmid, R.S, Lo, D.C, Delhommel, F, Carreaux, F, Bazureau, J.P, Meijer, L, Edwards, A, Bountra, C, Knapp, S.
Deposit date:2012-06-25
Release date:2012-09-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Selectivity, Co-Crystal Structures and Neuroprotective Properties of Leucettines, a Family of Protein Kinase Inhibitors Derived from the Marine Sponge Alkaloid Leucettamine B.
J.Med.Chem., 55, 2012
1DM2
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BU of 1dm2 by Molmil
HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR HYMENIALDISINE
Descriptor: 1,2-ETHANEDIOL, 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE, CYCLIN-DEPENDENT KINASE 2
Authors:Thunnissen, A.M, Kim, S.-H.
Deposit date:1999-12-13
Release date:2000-05-31
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Inhibition of cyclin-dependent kinases, GSK-3beta and CK1 by hymenialdisine, a marine sponge constituent.
Chem.Biol., 7, 2000
1UV5
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BU of 1uv5 by Molmil
GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6-BROMOINDIRUBIN-3'-OXIME
Descriptor: 6-BROMOINDIRUBIN-3'-OXIME, CHLORIDE ION, COBALT (II) ION, ...
Authors:Dajani, R, Pearl, L.H, Roe, S.M.
Deposit date:2004-01-14
Release date:2004-01-29
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Gsk-3-Selective Inhibitors Derived from Tyrian Purple Indurubins
Chem.Biol., 10, 2003
1CKP
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BU of 1ckp by Molmil
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR PURVALANOL B
Descriptor: 1,2-ETHANEDIOL, PROTEIN (CYCLIN-DEPENDENT PROTEIN KINASE 2), PURVALANOL B
Authors:Gray, N.S, Thunnissen, A.M.W.H, Schultz, P.G, Kim, S.H.
Deposit date:1998-07-14
Release date:1999-01-13
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Exploiting chemical libraries, structure, and genomics in the search for kinase inhibitors.
Science, 281, 1998
2A4L
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BU of 2a4l by Molmil
Human cyclin-dependent kinase 2 in complex with roscovitine
Descriptor: Homo sapiens cyclin-dependent kinase 2, R-ROSCOVITINE
Authors:De Azevedo Jr, W.F, Kim, S.H.
Deposit date:2005-06-29
Release date:2006-10-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Inhibition of cyclin-dependent kinases by purine analogues: crystal structure of human cdk2 complexed with roscovitine.
Eur.J.Biochem., 243, 1997
3LQ5
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BU of 3lq5 by Molmil
Structure of CDK9/CyclinT in complex with S-CR8
Descriptor: (2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol, Cell division protein kinase 9, Cyclin-T1
Authors:Hole, A.J, Endicott, J.A, Baumli, S.
Deposit date:2010-02-08
Release date:2011-01-19
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (3 Å)
Cite:CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells
Genes Cancer, 1, 2010
4YLK
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BU of 4ylk by Molmil
Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s
Descriptor: 1,2-ETHANEDIOL, 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
Authors:Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-03-05
Release date:2015-03-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
4YLJ
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BU of 4ylj by Molmil
Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j
Descriptor: 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ...
Authors:Chaikuad, A, Falke, H, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-03-05
Release date:2015-03-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
4YLL
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BU of 4yll by Molmil
Crystal structure of DYRK1AA in complex with 10-Bromo-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5t
Descriptor: 1,2-ETHANEDIOL, 10-bromo-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
Authors:Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2015-03-05
Release date:2015-03-25
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
1UNG
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BU of 1ung by Molmil
Structural mechanism for the inhibition of CDK5-p25 by roscovitine, aloisine and indirubin.
Descriptor: 6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE, CELL DIVISION PROTEIN KINASE 5, CYCLIN-DEPENDENT KINASE 5 ACTIVATOR 1
Authors:Mapelli, M, Crovace, C, Massimiliano, L, Musacchio, A.
Deposit date:2003-09-10
Release date:2004-11-10
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Mechanism of Cdk5/P25 Binding by Cdk Inhibitors
J.Med.Chem., 48, 2005

 

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