4C36
 
 | | PKA-S6K1 Chimera with compound 15e (CCT147581) bound | | Descriptor: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | | 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 (1.98 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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4C37
 | | PKA-S6K1 Chimera with compound 21a (CCT196539) bound | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | 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 (1.7 Å) | | Cite: | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
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4C4E
 | | 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, N-(3,4-dimethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine, ... | | 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 (2.6 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
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4BZD
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4C4G
 | | 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 (2.65 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
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4C59
 | | Structure of GAK kinase in complex with nanobody (NbGAK_4) | | Descriptor: | (2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}, Cyclin-G-associated kinase, NANOBODY | | Authors: | Chaikuad, A, Keates, T, Allerston, C.K, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Muller-Knapp, S. | | Deposit date: | 2013-09-10 | | Release date: | 2013-10-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of cyclin G-associated kinase (GAK) trapped in different conformations using nanobodies.
Biochem. J., 459, 2014
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4C0T
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4C4I
 | | 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-(1,3-oxazol-5-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 (2.65 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
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4C3R
 | | Structure of dephosphorylated Aurora A (122-403) bound to AMPPCP | | Descriptor: | AURORA KINASE A, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Zorba, A, Kutter, S, Cho, Y.-J, Kern, D. | | Deposit date: | 2013-08-26 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Molecular Mechanism of Aurora a Kinase Autophosphorylation and its Allosteric Activation by Tpx2.
Elife, 3, 2014
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4H39
 | | Crystal Structure of JNK3 in Complex with JIP1 Peptide | | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, 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 (1.992 Å) | | Cite: | Structural Mechanisms of Allostery and Autoinhibition in JNK Family Kinases.
Structure, 20, 2012
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4H3Q
 | | Crystal structure of human ERK2 complexed with a MAPK docking peptide | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 2, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Gogl, G, Toeroe, I, Remenyi, A. | | Deposit date: | 2012-09-14 | | Release date: | 2013-02-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Protein-peptide complex crystallization: a case study on the ERK2 mitogen-activated protein kinase
Acta Crystallogr.,Sect.D, 69, 2013
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4CVA
 | | MPS1 kinase with 3-aminopyridin-2-one inhibitors | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | 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
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3ZLX
 | | Crystal structure of MEK1 in complex with fragment 18 | | Descriptor: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 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 (2.2 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
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3ZLS
 | | Crystal structure of MEK1 in complex with fragment 6 | | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | | 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 (2.5 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
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3ZM4
 | | Crystal structure of MEK1 in complex with fragment 1 | | Descriptor: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 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: | 2013-02-05 | | Release date: | 2013-05-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 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
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3ZUU
 | | The structure of OST1 (D160A, S175D) kinase in complex with gold | | Descriptor: | 1,2-ETHANEDIOL, GOLD ION, Serine/threonine-protein kinase SRK2E | | Authors: | Yunta, C, Martinez-Ripoll, M, Albert, A. | | Deposit date: | 2011-07-20 | | Release date: | 2011-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The structure of Arabidopsis thaliana OST1 provides insights into the kinase regulation mechanism in response to osmotic stress.
J. Mol. Biol., 414, 2011
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3ZLY
 | | Crystal structure of MEK1 in complex with fragment 8 | | Descriptor: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | | 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 (2.11 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
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3ZYA
 | | Human p38 MAP Kinase in Complex with 2-amino-phenylamino- dibenzosuberone | | Descriptor: | 2-AMINO-PHENYLAMINO-DIBENZOSUBERONE, MITOGEN-ACTIVATED PROTEIN KINASE 14 | | Authors: | Romir, J, Koeberle, S.C, Laufer, S.A, Stehle, T. | | Deposit date: | 2011-08-18 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Skepinone-L is a Selective P38 Mitogen-Activated Protein Kinase Inhibitor.
Nat.Chem.Biol., 8, 2011
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4HNF
 | | Crystal structure of ck1d in complex with pf4800567 | | Descriptor: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform delta | | Authors: | Huang, X, Long, A.M, Zhao, H. | | Deposit date: | 2012-10-19 | | Release date: | 2012-11-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon.
J.Med.Chem., 55, 2012
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4HOK
 | | crystal structure of apo ck1e | | Descriptor: | Casein kinase I isoform epsilon, SULFATE ION | | Authors: | Huang, X, Long, A.M, Zhao, H. | | Deposit date: | 2012-10-22 | | Release date: | 2012-11-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon.
J.Med.Chem., 55, 2012
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3ZDU
 | | Crystal structure of the human CDKL3 kinase domain | | Descriptor: | 1,2-ETHANEDIOL, CYCLIN-DEPENDENT KINASE-LIKE 3, SODIUM ION, ... | | Authors: | Canning, P, Elkins, J.M, Goubin, S, Mahajan, P, Pike, A.C.W, Quigley, A, MacKenzie, A, Carpenter, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2012-11-30 | | Release date: | 2013-03-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function.
Cell Rep, 22, 2018
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4HPT
 | | Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying complete phosphoryl transfer of AMP-PNP onto a substrate peptide | | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Bastidas, A.C, Steichen, J.M, Wu, J, Taylor, S.S. | | Deposit date: | 2012-10-24 | | Release date: | 2013-03-20 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Phosphoryl transfer by protein kinase a is captured in a crystal lattice.
J.Am.Chem.Soc., 135, 2013
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4HPU
 | | Crystal structure of the catalytic subunit of cAMP-dependent protein kinase displaying partial phosphoryl transfer of AMP-PNP onto a substrate peptide | | Descriptor: | MAGNESIUM ION, MYRISTIC ACID, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Bastidas, A.C, Steichen, J.M, Wu, J, Taylor, S.S. | | Deposit date: | 2012-10-24 | | Release date: | 2013-03-20 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Phosphoryl transfer by protein kinase a is captured in a crystal lattice.
J.Am.Chem.Soc., 135, 2013
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4BDJ
 | | Fragment-based screening identifies a new area for inhibitor binding to checkpoint kinase 2 (CHK2) | | Descriptor: | 3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine, CHECKPOINT KINASE 2, NITRATE ION | | Authors: | Silva-Santisteban, M.C, Westwood, I.M, Boxall, K, Brown, N, Peacock, S, McAndrew, C, Barrie, E, Richards, M, Mirza, A, Oliver, A.W, Burke, R, Hoelder, S, Jones, K, Aherne, G.W, Blagg, J, Collins, I, Garrett, M.D, van Montfort, R.L.M. | | Deposit date: | 2012-10-05 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Fragment-Based Screening Maps Inhibitor Interactions in the ATP-Binding Site of Checkpoint Kinase 2.
Plos One, 8, 2013
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4BI1
 | | Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | | Authors: | Langdon, S.R, Westwood, I.M, van Montfort, R.L.M, Brown, N, Blagg, J. | | Deposit date: | 2013-04-09 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Scaffold-Focused Virtual Screening: Prospective Application to the Discovery of Ttk Inhibitors.
J.Chem.Inf.Model, 53, 2013
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