7SZR
| NIK bound to inhibitor G02792917 | Descriptor: | 1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | Authors: | Liau, N.P.D, Hymowitz, S.G. | Deposit date: | 2021-11-29 | Release date: | 2023-06-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Filling a nick in NIK: Extending the half-life of a NIK inhibitor through structure-based drug design. Bioorg.Med.Chem.Lett., 89, 2023
|
|
7SXJ
| BIO-2895 (BRD0705) bound GSK3beta-axin complex | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
|
|
7SXH
| BIO-8546 bound GSK3beta-axin complex | Descriptor: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-11-23 | Release date: | 2023-06-14 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
|
|
1J91
| Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the ATP-competitive inhibitor 4,5,6,7-tetrabromobenzotriazole | Descriptor: | 4,5,6,7-TETRABROMOBENZOTRIAZOLE, CASEIN KINASE II, ALPHA CHAIN | Authors: | Battistutta, R, De Moliner, E, Sarno, S, Zanotti, G, Pinna, L.A. | Deposit date: | 2001-05-23 | Release date: | 2002-05-29 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Structural features underlying selective inhibition of protein kinase CK2 by ATP site-directed tetrabromo-2-benzotriazole. Protein Sci., 10, 2001
|
|
7NAA
| Crystal structure of Mycobacterium tuberculosis H37Rv PknF kinase domain | Descriptor: | (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone, Non-specific serine/threonine protein kinase | Authors: | Oliveira, A.A, Cabarca, S, dos Reis, C.V, Takarada, J.E, Counago, R.M, Balan, A, Structural Genomics Consortium (SGC) | Deposit date: | 2021-06-21 | Release date: | 2021-08-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure of the Mycobacterium tuberculosis c PknF and conformational changes induced in forkhead-associated regulatory domains. Curr Res Struct Biol, 3, 2021
|
|
1J1B
| Binary complex structure of human tau protein kinase I with AMPPNP | Descriptor: | Glycogen synthase kinase-3 beta, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Aoki, M, Yokota, T, Sugiura, I, Sasaki, C, Hasegawa, T, Okumura, C, Kohno, T, Sugio, S, Matsuzaki, T. | Deposit date: | 2002-12-03 | Release date: | 2003-12-03 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insight into nucleotide recognition in tau-protein kinase I/glycogen synthase kinase 3 beta. Acta Crystallogr.,Sect.D, 60, 2004
|
|
7NR9
| |
7NR8
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.627 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
|
|
7UIS
| |
7NR3
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.897 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
|
|
7UIQ
| |
7NQQ
| |
7UIR
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and Tiam1 in complex with ATP | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-29 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7NR5
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | O'Reilly, M, Cleasby, A. | Deposit date: | 2021-03-03 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.766 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
|
|
7NQW
| Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | Descriptor: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | Authors: | O'Reilly, M. | Deposit date: | 2021-03-02 | Release date: | 2021-10-06 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J.Med.Chem., 64, 2021
|
|
7UJQ
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | Descriptor: | Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, Glutamate receptor ionotropic, ... | Authors: | Ozden, C, Foster, J.C, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7UJS
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... | Authors: | Ozden, C, Santos, N.J, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7UJT
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, ... | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7UJR
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | Descriptor: | 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase type II subunit alpha, Glutamate receptor ionotropic, ... | Authors: | Ozden, C, Santos, N.J, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7UJP
| Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, ... | Authors: | Ozden, C, Foster, J.C, Stratton, M.M, Garman, S.C. | Deposit date: | 2022-03-31 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
|
|
7U33
| Crystal structure of human GSK3B in complex with ARN9133 | Descriptor: | 3-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]-N,N-dimethylazetidine-1-sulfonamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
|
|
7U31
| Crystal structure of human GSK3B in complex with G5 | Descriptor: | 5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
|
|
7U2Z
| Crystal structure of human GSK3B in complex with G12 | Descriptor: | (3R)-1-[3-(2-fluorophenyl)propanoyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
|
|
7U36
| Crystal structure of human GSK3B in complex with ARN1484 | Descriptor: | (3S)-1-[(2-fluorophenoxy)acetyl]-N-(pyridin-2-yl)pyrrolidine-3-carboxamide, CHLORIDE ION, Glycogen synthase kinase-3 beta | Authors: | Tripathi, S.K, Balboni, B, Giabbai, B, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2022-02-25 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Identification of Novel GSK-3 beta Hits Using Competitive Biophysical Assays. Int J Mol Sci, 23, 2022
|
|
1IG1
| 1.8A X-Ray structure of ternary complex of a catalytic domain of death-associated protein kinase with ATP analogue and Mn. | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, death-associated protein kinase | Authors: | Tereshko, V, Teplova, M, Brunzelle, J, Watterson, D.M, Egli, M. | Deposit date: | 2001-04-16 | Release date: | 2002-04-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of the catalytic domain of human protein kinase associated with apoptosis and tumor suppression. Nat.Struct.Biol., 8, 2001
|
|