3RAI
 
 | | CDK2 in complex with inhibitor KVR-1-160 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-28 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3R04
 | | The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors | | Descriptor: | 5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase pim-1 | | Authors: | Xiang, Y, Hirth, B, Asmussen, G, Biemann, H.-P, Good, A, Fitzgerald, M, Gladysheva, T, Jancsics, K, Liu, J, Metz, M, Papoulis, A, Skerlj, R, Stepp, D.J, Wei, R.R. | | Deposit date: | 2011-03-07 | | Release date: | 2011-05-11 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The discovery of novel benzofuran-2-carboxylic acids as potent Pim-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3R30
 | | MK2 kinase bound to Compound 2 | | Descriptor: | 1-(2-aminoethyl)-3-[2-(quinolin-3-yl)pyridin-4-yl]-1H-pyrazole-5-carboxylic acid, MAP kinase-activated protein kinase 2 | | Authors: | Oubrie, A, Fisher, M. | | Deposit date: | 2011-03-15 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3R63
 | | Structure of ERK2 (SPE) mutant (S246E) | | Descriptor: | Mitogen-activated protein kinase 1 | | Authors: | Livnah, O, Karamansha, Y. | | Deposit date: | 2011-03-21 | | Release date: | 2011-08-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Nuclear ERK translocation is mediated by protein kinase CK2 and accelerated by autophosphorylation.
Mol.Cell.Biol., 31, 2011
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3R8L
 | | CDK2 in complex with inhibitor L3-4 | | Descriptor: | (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3RK9
 | | CDK2 in complex with inhibitor RC-2-74 | | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-04-17 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3SOC
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin | | Descriptor: | 1,2-ETHANEDIOL, Activin receptor type-2A, [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE | | Authors: | Chaikuad, A, Williams, E, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Muniz, J.R.C, Yue, W.W, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-30 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with a quinazolin
To be Published
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3U87
 | | Structure of a chimeric construct of human CK2alpha and human CK2alpha' in complex with a non-hydrolysable ATP-analogue | | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha, GLYCEROL, ... | | Authors: | Niefind, K, Raaf, J, Issinger, O.-G, Olsen, B. | | Deposit date: | 2011-10-16 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Low-density crystal packing of human protein kinase CK2 catalytic subunit in complex with resorufin or other ligands: a tool to study the unique hinge-region plasticity of the enzyme without packing bias.
Acta Crystallogr.,Sect.D, 68, 2012
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3TIY
 | | CDK2 in complex with NSC 35676 | | Descriptor: | 1,2-ETHANEDIOL, 2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one, Cyclin-dependent kinase 2 | | Authors: | Alam, R, Schonbrunn, E. | | Deposit date: | 2011-08-22 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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3UBD
 | | Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101 | | Descriptor: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside, Ribosomal protein S6 kinase alpha-3 | | Authors: | Utepbergenov, D, Derewenda, U, Derewenda, Z.S. | | Deposit date: | 2011-10-24 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Insights into the Inhibition of the p90 Ribosomal S6 Kinase (RSK) by the Flavonol Glycoside SL0101 from the 1.5 A Crystal Structure of the N-Terminal Domain of RSK2 with Bound Inhibitor.
Biochemistry, 51, 2012
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3TIZ
 | | CDK2 in complex with NSC 111848 | | Descriptor: | 1,2-ETHANEDIOL, 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol, Cyclin-dependent kinase 2 | | Authors: | Alam, R, Schonbrunn, E. | | Deposit date: | 2011-08-22 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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3U4U
 | | Casein kinase 2 in complex with AZ-Inhibitor | | Descriptor: | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid, CHLORIDE ION, Casein kinase II subunit alpha | | Authors: | Larsen, N.A, Dowling, J. | | Deposit date: | 2011-10-10 | | Release date: | 2012-08-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potent and Selective Inhibitors of CK2 Kinase Identified through Structure-Guided Hybridization.
ACS Med Chem Lett, 3, 2012
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3U9C
 | | Structure of a C-terminal deletion mutant of human protein kinase CK2 catalytic subunit with the ATP-competitive inhibitor resorufin | | Descriptor: | 7-hydroxy-3H-phenoxazin-3-one, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Klopffleisch, K, Issinger, O.-G, Niefind, K. | | Deposit date: | 2011-10-18 | | Release date: | 2012-05-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Low-density crystal packing of human protein kinase CK2 catalytic subunit in complex with resorufin or other ligands: a tool to study the unique hinge-region plasticity of the enzyme without packing bias.
Acta Crystallogr.,Sect.D, 68, 2012
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3TKU
 | | MRCK beta in complex with fasudil | | Descriptor: | 1,2-ETHANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, Serine/threonine-protein kinase MRCK beta | | Authors: | Heikkila, T.J, Turnbull, A, Wheatley, E, Schroder, E, Crighton, D, Olson, M.F. | | Deposit date: | 2011-08-29 | | Release date: | 2011-10-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Co-crystal structures of inhibitors with MRCK, a key regulator of tumor cell invasion
Plos One, 6, 2011
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3QD3
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ... | | Authors: | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | Deposit date: | 2011-01-17 | | Release date: | 2011-03-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
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3QQG
 | | CDK2 in complex with inhibitor L2-5 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol, Cyclin-dependent kinase 2, ... | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-02-15 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3QWK
 | | CDK2 in complex with inhibitor KVR-1-150 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloro-2-{[(2-chloropyrimidin-5-yl)methyl]amino}-5-nitrobenzamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-02-28 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3QD4
 | | Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, SULFATE ION, tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate | | Authors: | Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M. | | Deposit date: | 2011-01-17 | | Release date: | 2011-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
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3Q9X
 | | Crystal structure of human CK2 alpha in complex with emodin at pH 6.5 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE, ... | | Authors: | Battistutta, R, Ranchio, A, Papinutto, E. | | Deposit date: | 2011-01-10 | | Release date: | 2012-01-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analysis of the flexible regions of the catalytic alpha-subunit of protein kinase CK2
To be Published
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3QF9
 | | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand | | Descriptor: | 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide, CHLORIDE ION, Proto-oncogene serine/threonine-protein kinase pim-1, ... | | Authors: | Filippakopoulos, P, Bullock, A.N, Fedorov, O, Miduturu, C.V, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Bountra, C, Grey, N, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-01-21 | | Release date: | 2011-03-02 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand
To be Published
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3QC4
 | | PDK1 in complex with DFG-OUT inhibitor xxx | | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | | Authors: | Arndt, J.W. | | Deposit date: | 2011-01-15 | | Release date: | 2011-04-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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3TTJ
 | | Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury | | Descriptor: | 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10 | | Authors: | Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y. | | Deposit date: | 2011-09-14 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22, 2012
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3TKH
 | | Crystal structure of Chk1 in complex with inhibitor S01 | | Descriptor: | 1-(morpholin-4-yl)-2-[4-(2-{[5-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}pyridin-4-yl)piperazin-1-yl]ethanone, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Ikuta, M. | | Deposit date: | 2011-08-26 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Bioorg.Med.Chem.Lett., 22, 2012
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3TWJ
 | | Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-09-21 | | Release date: | 2012-08-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer.
Cancer Res., 72, 2012
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3TKI
 | | Crystal structure of Chk1 in complex with inhibitor S25 | | Descriptor: | N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Yan, Y, Ikuta, M. | | Deposit date: | 2011-08-26 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pyridyl aminothiazoles as potent inhibitors of Chk1 with slow dissociation rates.
Bioorg.Med.Chem.Lett., 22, 2012
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