7X4U
| Crystal structure of ERK2 with an allosteric inhibitor 2 | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Yoshida, M, Kinoshita, T. | Deposit date: | 2022-03-03 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural basis for producing allosteric ERK2 inhibitors To Be Published
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7XC1
| Crystal structure of ERK2 with an allosteric inhibitor 3 | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | Authors: | Yoshida, M, Kinoshita, T. | Deposit date: | 2022-03-22 | Release date: | 2023-03-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural basis for ERK2 allosteric inhibitors. To Be Published
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7XSV
| Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3 | Descriptor: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene, Serine/threonine-protein kinase pim-1 | Authors: | Shen, C, Xie, Y, Ren, X, Zhou, Y, Niu, H. | Deposit date: | 2022-05-15 | Release date: | 2022-07-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors. Bioorg.Med.Chem.Lett., 72, 2022
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7Y1G
| Crystal structure of human PRKACA complexed with DS01080522 | Descriptor: | 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide, ZINC ION, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Suzuki, M, Ubukata, O, Toyoda, A. | Deposit date: | 2022-06-08 | Release date: | 2022-09-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel protein kinase cAMP-Activated Catalytic Subunit Alpha (PRKACA) inhibitor shows anti-tumor activity in a fibrolamellar hepatocellular carcinoma model. Biochem.Biophys.Res.Commun., 621, 2022
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7XZR
| Crystal structure of TNIK-AMPPNP-thiopeptide TP15 complex | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SULFATE ION, ... | Authors: | Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T. | Deposit date: | 2022-06-03 | Release date: | 2022-10-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors. J.Am.Chem.Soc., 144, 2022
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7XZQ
| Crystal structure of TNIK-thiopeptide TP1 complex | Descriptor: | 1,4-BUTANEDIOL, TRAF2 and NCK-interacting protein kinase, thiopeptide TP1 | Authors: | Hamada, K, Vinogradov, A.A, Zhang, Y, Chang, J.S, Nishimura, H, Goto, Y, Onaka, H, Suga, H, Ogata, K, Sengoku, T. | Deposit date: | 2022-06-03 | Release date: | 2022-10-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors. J.Am.Chem.Soc., 144, 2022
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7XYH
| Crystal structure of CK2a2 complexed with AG1112 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-3-[(~{Z})-1-cyano-2-(1~{H}-indol-3-yl)ethenyl]-1~{H}-pyrazole-4-carbonitrile, Casein kinase II subunit alpha' | Authors: | Ikeda, A, Kinoshita, T, Tsuyuguchi, M. | Deposit date: | 2022-06-01 | Release date: | 2023-01-18 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Bivalent binding mode of an amino-pyrazole inhibitor indicates the potentials for CK2 alpha 1-selective inhibitors. Biochem.Biophys.Res.Commun., 630, 2022
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7Z4V
| Structure of Serine-Threonine kinase STK25 in complex with compound | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | Deposit date: | 2022-03-04 | Release date: | 2022-04-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.644 Å) | Cite: | Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25. Bioorg.Med.Chem.Lett., 75, 2022
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7Z39
| Structure of Belumosudil bound to CK2alpha | Descriptor: | 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide, ACETATE ION, Casein kinase II subunit alpha, ... | Authors: | Brear, P, Hyvonen, M. | Deposit date: | 2022-03-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of the Rho-associated coiled-coil kinase 2 inhibitor belumosudil bound to CK2 alpha. Acta Crystallogr.,Sect.F, 78, 2022
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7Z6U
| Pim1 in complex with (E)-4-((6-amino-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | Descriptor: | 4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Isoform 1 of Serine/threonine-protein kinase pim-1, ... | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | Deposit date: | 2022-03-14 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase. Eur.J.Med.Chem., 245, 2023
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7Z1G
| Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ... | Authors: | Grygier, P, Pustelny, K, Dubin, G, Czarna, A. | Deposit date: | 2022-02-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal structure of nonphosphorylated (Tyr216) GSK3b kinase in complex with CX-4945 To Be Published
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7Z1F
| Crystal structure of GSK3b in complex with CX-4945 | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Glycogen synthase kinase-3 beta, IMIDAZOLE, ... | Authors: | Grygier, P, Pustelny, K, Dubin, G, Czarna, A. | Deposit date: | 2022-02-24 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structure of phosphorylated (Tyr216) GSK3b kinase in complex with CX-4945 To Be Published
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7Z5N
| Crystal structure of DYRK1A in complex with CX-4945 | Descriptor: | 1,2-ETHANEDIOL, 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pustelny, K, Grygier, P, Golik, P, Dubin, G, Czarna, A. | Deposit date: | 2022-03-09 | Release date: | 2023-03-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Crystal structure DYRK1A in complex with CX-4945 To Be Published
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7Z6I
| Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21 | Descriptor: | 4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine, Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2022-03-11 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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7Z9T
| Crystal structure of p38alpha C162S in complex with ATPgS and CAS 2094667-81-7 (in catalytic site, Y35 out), P 1 21 1 | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Mitogen-activated protein kinase 14, N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide | Authors: | Baginski, B, Pous, J, Gonzalez, L, Macias, M.J, Nebreda, A.R. | Deposit date: | 2022-03-21 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Characterization of p38 alpha autophosphorylation inhibitors that target the non-canonical activation pathway. Nat Commun, 14, 2023
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7YL1
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8FOW
| Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, ... | Authors: | Schonbrunn, E, Sun, L. | Deposit date: | 2023-01-03 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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8FP5
| CDK2 liganded with ATP and Mg2+ | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclin-dependent kinase 2, ... | Authors: | Schonbrunn, E, Sun, L. | Deposit date: | 2023-01-04 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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8FP0
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8FF8
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8GUW
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8GDS
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8GMC
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine | Descriptor: | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
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8GMD
| CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol | Descriptor: | (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol, AP2-associated protein kinase 1, SULFATE ION | Authors: | Muckelbauer, J.K. | Deposit date: | 2023-03-24 | Release date: | 2023-07-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Med.Chem.Res., 2023
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8H59
| A fungal MAP kinase in complex with an inhibitor | Descriptor: | Mitogen-activated protein kinase MPS1, ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide | Authors: | Kong, Z, Zhang, X, Wang, D, Liu, J. | Deposit date: | 2022-10-12 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structure-Aided Identification of an Inhibitor Targets Mps1 for the Management of Plant-Pathogenic Fungi. Mbio, 14, 2023
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