5UOR
 
 | | Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart Failure | | Descriptor: | 6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one, Mitogen-activated protein kinase kinase kinase 5, SULFATE ION | | Authors: | Dougan, D.R. | | Deposit date: | 2017-02-01 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure.
ACS Med Chem Lett, 8, 2017
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5VT1
 | | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-05-15 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Molecules, 23, 2018
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5VD0
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VJA
 | | Crystal Structure of human zipper-interacting protein kinase (ZIPK, alias DAPK3) in complex with a pyrazolo[3,4-d]pyrimidinone ligand (HS38) | | Descriptor: | (2R)-2-{[1-(3-chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}propanamide, DIMETHYL SULFOXIDE, Death-associated protein kinase 3, ... | | Authors: | Carlson, D.A, Singer, M.R, Sutherland, C, Redondo, C, Alexander, L, Hughes, P.F, Knapp, S, MacDonald, J.A, Haystead, T.A.J. | | Deposit date: | 2017-04-19 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Targeting Pim Kinases and DAPK3 to Control Hypertension.
Cell Chem Biol, 25, 2018
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5VUC
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5VLO
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibitors of CamKII
To Be Published
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1YQJ
 | | Crystal Structure of p38 Alpha in Complex with a Selective Pyridazine Inhibitor | | Descriptor: | 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE, Mitogen-activated protein kinase 14, SULFATE ION | | Authors: | Tamayo, N, Liao, H, Goldberg, M, Syed, R, Li, V, Powers, D, Tudor, Y, Yu, V, Wong, M.L, Henkle, B, Middelton, S, Harvey, T, Jang, G, Hungate, R, Dominguez, C. | | Deposit date: | 2005-02-01 | | Release date: | 2005-04-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of potent pyridazine inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 15, 2005
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1YRP
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1YWV
 | | Crystal Structures of Proto-Oncogene Kinase Pim1: a Target of Aberrant Somatic Hypermutations in Diffuse Large Cell Lymphoma | | Descriptor: | IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Kumar, A, Mandiyan, V, Suzuki, Y, Zhang, C, Rice, J, Tsai, J, Artis, D.R, Ibrahim, P, Bremer, R. | | Deposit date: | 2005-02-18 | | Release date: | 2005-04-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of proto-oncogene kinase Pim1: a target of aberrant somatic hypermutations in diffuse large cell lymphoma.
J.Mol.Biol., 348, 2005
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1YXV
 | | Crystal Structure of Kinase Pim1 in complex with 3,4-Dihydroxy-1-methylquinolin-2(1H)-one | | Descriptor: | 3,4-DIHYDROXY-1-METHYLQUINOLIN-2(1H)-ONE, IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Kumar, A, Mandiyan, V, Suzuki, Y, Zhang, C, Rice, J, Tsai, J, Artis, D.R, Ibrahim, P, Bremer, R. | | Deposit date: | 2005-02-22 | | Release date: | 2005-04-26 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of Proto-oncogene Kinase Pim1: A Target of Aberrant Somatic Hypermutations in Diffuse Large Cell Lymphoma.
J.Mol.Biol., 348, 2005
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1YXS
 | | Crystal Structure of Kinase Pim1 with P123M mutation | | Descriptor: | IMIDAZOLE, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Kumar, A, Mandiyan, V, Suzuki, Y, Zhang, C, Rice, J, Tsai, J, Artis, D.R, Ibrahim, P, Bremer, R. | | Deposit date: | 2005-02-22 | | Release date: | 2005-04-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of proto-oncogene kinase Pim1: a target of aberrant somatic hypermutations in diffuse large cell lymphoma.
J.Mol.Biol., 348, 2005
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1ZOE
 | | Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors | | Descriptor: | 4,5,6,7-TETRABROMO-N,N-DIMETHYL-1H-BENZIMIDAZOL-2-AMINE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Battistutta, R, Mazzorana, M, Sarno, S, Kazimierczuk, Z, Zanotti, G, Pinna, L.A. | | Deposit date: | 2005-05-13 | | Release date: | 2005-11-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole.
Chem.Biol., 12, 2005
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1ZOH
 | | Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE, CHLORIDE ION, ... | | Authors: | Battistutta, R, Mazzorana, M, Sarno, S, Kazimierczuk, Z, Zanotti, G, Pinna, L.A. | | Deposit date: | 2005-05-13 | | Release date: | 2005-11-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole.
Chem.Biol., 12, 2005
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1ZYD
 | | Crystal Structure of eIF2alpha Protein Kinase GCN2: Wild-Type Complexed with ATP. | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Serine/threonine-protein kinase GCN2 | | Authors: | Padyana, A.K, Qiu, H, Roll-Mecak, A, Hinnebusch, A.G, Burley, S.K. | | Deposit date: | 2005-06-09 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural Basis for Autoinhibition and Mutational Activation of Eukaryotic Initiation Factor 2{alpha} Protein Kinase GCN2
J.Biol.Chem., 280, 2005
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2A4L
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2AC3
 | | Structure of human Mnk2 Kinase Domain | | Descriptor: | MAP kinase-interacting serine/threonine kinase 2, ZINC ION | | Authors: | Jauch, R, Wahl, M.C, Netter, C, Jakel, S, Schreiter, K, Aicher, B, Jackle, H. | | Deposit date: | 2005-07-18 | | Release date: | 2005-10-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of the Mnk2 kinase domain reveal an inhibitory conformation and a zinc binding site.
Structure, 13, 2005
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2AC5
 | | Structure of human Mnk2 Kinase Domain mutant D228G | | Descriptor: | MAP kinase-interacting serine/threonine kinase 2, ZINC ION | | Authors: | Jauch, R, Wahl, M.C, Jakel, S, Schreiter, K, Aicher, B, Jackle, H. | | Deposit date: | 2005-07-18 | | Release date: | 2005-10-04 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structures of the Mnk2 kinase domain reveal an inhibitory conformation and a zinc binding site.
Structure, 13, 2005
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2A2A
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2B9J
 | | Crystal structure of Fus3 with a docking motif from Far1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cyclin-dependent kinase inhibitor FAR1, MAGNESIUM ION, ... | | Authors: | Remenyi, A, Good, M.C, Bhattacharyya, R.P, Lim, W.A. | | Deposit date: | 2005-10-11 | | Release date: | 2006-01-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The role of docking interactions in mediating signaling input, output, and discrimination in the yeast MAPK network.
Mol.Cell, 20, 2005
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2B53
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2BAK
 | | p38alpha MAP kinase bound to MPAQ | | Descriptor: | Mitogen-activated protein kinase 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE | | Authors: | Gerhardt, S, Breed, J, Pauptit, R.A, Read, J, Norman, R.A, Ward, W.H. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
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2B55
 | | Human cyclin dependent kinase 2 (cdk2) complexed with indenopyraxole DIN-101312 | | Descriptor: | 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE, Cell division protein kinase 2 | | Authors: | Muckelbauer, J. | | Deposit date: | 2005-09-27 | | Release date: | 2005-10-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Synthesis and Evaluation of Indenopyrazoles as Cyclin-Dependent Kinase Inhibitors. 3. Structure Activity Relationships at C3
J.Med.Chem., 45, 2002
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2BAL
 | | p38alpha MAP kinase bound to pyrazoloamine | | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE | | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Tucker, J, Norman, R.A, Breed, J. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
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2BAJ
 | | p38alpha bound to pyrazolourea | | Descriptor: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14 | | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Breed, J, Norman, R.A, Ward, W.H. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
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