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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
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
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
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: 2024-10-16 Method: X-RAY DIFFRACTION (2.77 Å) Cite: Crystal structure DYRK1A in complex with CX-4945 To Be Published
7F3G	Crystal structure of DCLK1 kinase domain in complex with ruxolitinib Descriptor: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Isoform 4 of Serine/threonine-protein kinase DCLK1 Authors: Lim, H.J, Jang, D.M, Kim, H.S. Deposit date: 2021-06-16 Release date: 2021-08-18 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural Basis of Inhibition of DCLK1 by Ruxolitinib. Int J Mol Sci, 22, 2021
8EFJ	A structural study of selectivity mechanisms for JNK3 and p38 alpha with indazole scaffold probing compounds Descriptor: (4P)-4-[5-(2-chloro-6-fluoroanilino)-6-(methoxymethyl)-1H-indazol-1-yl]-N-methylthiophene-2-carboxamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside Authors: Park, H, Feng, Y. Deposit date: 2022-09-08 Release date: 2023-09-20 Method: X-RAY DIFFRACTION (2.31 Å) Cite: A structural study of selectivity mechanisms for JNK3 and p38 alpha with indazole scaffold probing compounds To Be Published
8ERD	Cyclin-free CDK2 in complex with Cpd17 Descriptor: (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone, Cyclin-dependent kinase 2 Authors: Murray, J.M, Oh, A. Deposit date: 2022-10-11 Release date: 2023-10-18 Method: X-RAY DIFFRACTION (1.33 Å) Cite: Cyclin-free CDK2 in complex with Cpd17 To Be Published
8ENJ	Design, synthesis, biological evaluation, and X-ray crystallography of diarylpyrazole derivatives possessing terminal arylsulfonamide moieties as anti-proliferative agents targeting c-Jun N-terminal kinase (JNK) Descriptor: Mitogen-activated protein kinase 10, N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide Authors: Park, H, Mersal, K.I. Deposit date: 2022-09-30 Release date: 2023-10-18 Method: X-RAY DIFFRACTION (2.81 Å) Cite: Evaluation of novel pyrazol-4-yl pyridine derivatives possessing arylsulfonamide tethers as c-Jun N-terminal kinase (JNK) inhibitors in leukemia cells. Eur.J.Med.Chem., 261, 2023
8ERN	Cyclin-free CDK2 in complex with Cpd21 Descriptor: Cyclin-dependent kinase 2, GLYCEROL, N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide Authors: Murray, J.M, Oh, A. Deposit date: 2022-10-12 Release date: 2023-10-18 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Cyclin-free CDK2 in complex with Cpd21 To Be Published
7FHS	Crystal structure of DYRK1A in complex with RD0392 Descriptor: (5~{Z})-5-[(3-ethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL Authors: Kikuchi, M, Sumida, T, Hosoya, T, Kii, I, Umehara, T. Deposit date: 2021-07-30 Release date: 2022-03-23 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.42 Å) Cite: Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur.J.Med.Chem., 227, 2022
7FHT	Crystal structure of DYRK1A in complex with RD0448 Descriptor: (5~{Z})-5-[(3-ethynyl-4-methoxy-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A Authors: Kikuchi, M, Sumida, Y, Hosoya, T, Kii, I, Umehara, T. Deposit date: 2021-07-30 Release date: 2022-03-23 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.68 Å) Cite: Structure-activity relationship for the folding intermediate-selective inhibition of DYRK1A. Eur.J.Med.Chem., 227, 2022
8FH4	Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile Descriptor: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION Authors: McTigue, M, Johnson, E, Cronin, C. Deposit date: 2022-12-13 Release date: 2023-04-05 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.827 Å) Cite: Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
8FKO	Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile Descriptor: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 Authors: McTigue, M, Johnson, E, Cronin, C. Deposit date: 2022-12-21 Release date: 2023-04-05 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.104 Å) Cite: Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
8FJZ	Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile Descriptor: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 Authors: McTigue, M, Johnson, E, Cronin, C. Deposit date: 2022-12-20 Release date: 2023-04-05 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.897 Å) Cite: Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1. J.Med.Chem., 66, 2023
7FIC	Reversible lysine-targeted probes reveal residence time-based kinase selectivity in vivo Descriptor: 6-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]-2-[4-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazin-1-yl]-~{N}-prop-2-ynyl-pyrimidine-4-carboxamide, Aurora kinase A, CHLORIDE ION Authors: Craven, G.B, Wan, X.B, Taunton, J. Deposit date: 2021-07-31 Release date: 2022-06-08 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.32 Å) Cite: Reversible lysine-targeted probes reveal residence time-based kinase selectivity. Nat.Chem.Biol., 18, 2022
7F2X	Crystal structure of MEK1 C121S mutant Descriptor: MEK1 F11, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER Authors: Fujioka, Y, Noda, N.N. Deposit date: 2021-06-15 Release date: 2022-06-22 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.007 Å) Cite: Qualitative differences in disease-associated MEK mutants reveal molecular signatures and aberrant signaling-crosstalk in cancer. Nat Commun, 13, 2022
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
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
8FP0	Ternary complex of CDK2 with small molecule ligands TW8672 and Roscovitine Descriptor: 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2, ... 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
8FF8	CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE Descriptor: 2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide, Glycogen synthase kinase-3 beta Authors: Muckelbauer, J.K, Lewis, H.A. Deposit date: 2022-12-08 Release date: 2023-06-07 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.33 Å) Cite: Discovery of 2-(Anilino)pyrimidine-4-carboxamides as Highly Potent, Selective, and Orally Active Glycogen Synthase Kinase-3 (GSK-3) Inhibitors. J.Med.Chem., 66, 2023
8GUW	Structure of Aurora Kinase A in complex with activator peptide Descriptor: ADENOSINE-5'-DIPHOSPHATE, Peptide from Centrosomal protein of 192 kDa,Aurora kinase A Authors: Lee, I.-G, Park, J. Deposit date: 2022-09-13 Release date: 2023-05-31 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Structural basis for CEP192-mediated regulation of centrosomal AURKA. Sci Adv, 9, 2023
8GDS	CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH 4-(4-(2-(2,3-DIHYDRO-1H- INDOL-1-YL)-2-OXOETHYL)PHENYL)-1(2H)-PHTHALAZINONE Descriptor: 4-{4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]phenyl}phthalazin-1(2H)-one, Rho-associated protein kinase 2, SULFATE ION Authors: Muckelbauer, J.K. Deposit date: 2023-03-06 Release date: 2023-05-10 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.71 Å) Cite: Phthalazinone-based lactams and cyclic ureas as ROCK2 selective inhibitors. Bioorg.Med.Chem.Lett., 88, 2023
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
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
7JOV	CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, ... Authors: Muckelbauer, J.K. Deposit date: 2020-08-07 Release date: 2020-09-02 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.586 Å) Cite: Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies. Bioorg.Med.Chem.Lett., 30, 2020

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