7UOS
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![BU of 7uos by Molmil](/molmil-images/mine/7uos) | Structure of WNK1 inhibitor complex | Descriptor: | 1,2-ETHANEDIOL, 4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline, Serine/threonine-protein kinase WNK1 | Authors: | Akella, R, Goldsmith, E.J, Akella, R. | Deposit date: | 2022-04-13 | Release date: | 2023-04-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of WNK1 inhibitor complex To Be Published
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7Q4A
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![BU of 7q4a by Molmil](/molmil-images/mine/7q4a) | Toxoplasma gondii PRP4K kinase domain (L715F) bound to altiratinib | Descriptor: | Altiratinib, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Swale, C, Bellini, V, Bowler, M. | Deposit date: | 2021-10-29 | Release date: | 2022-08-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Altiratinib blocks Toxoplasma gondii and Plasmodium falciparum development by selectively targeting a spliceosome kinase. Sci Transl Med, 14, 2022
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7XLP
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![BU of 7xlp by Molmil](/molmil-images/mine/7xlp) | MEK1 bound to DS03090629 | Descriptor: | (1~{R},3~{S})-3-[[6-[2-chloranyl-4-(4-methylpyrimidin-2-yl)oxy-phenyl]-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexan-1-amine, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Kishikawa, S, Takano, K, Ubukata, O, Hanzawa, H. | Deposit date: | 2022-04-22 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Novel ATP-Competitive MEK Inhibitor DS03090629 that Overcomes Resistance Conferred by BRAF Overexpression in BRAF-Mutated Melanoma. Mol.Cancer Ther., 22, 2023
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7XNC
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![BU of 7xnc by Molmil](/molmil-images/mine/7xnc) | MEK1 bound to DS94070624 | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Kishikawa, S, Takano, K, Ubukata, O, Hanzawa, H. | Deposit date: | 2022-04-28 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Novel ATP-Competitive MEK Inhibitor DS03090629 that Overcomes Resistance Conferred by BRAF Overexpression in BRAF-Mutated Melanoma. Mol.Cancer Ther., 22, 2023
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7PQS
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![BU of 7pqs by Molmil](/molmil-images/mine/7pqs) | SRPK1 in complex with MSC2711186 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, CITRIC ACID, ... | Authors: | Schroeder, M, Leiendecker, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-09-20 | Release date: | 2021-12-15 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | SRPK1 in complex with MSC2711186 To Be Published
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7X4U
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![BU of 7x4u by Molmil](/molmil-images/mine/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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7PQV
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![BU of 7pqv by Molmil](/molmil-images/mine/7pqv) | MEK1 IN COMPLEX WITH COMPOUND 7 | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Moebitz, H. | Deposit date: | 2021-09-20 | Release date: | 2022-03-16 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J.Med.Chem., 65, 2022
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7XC1
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![BU of 7xc1 by Molmil](/molmil-images/mine/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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7VSY
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![BU of 7vsy by Molmil](/molmil-images/mine/7vsy) | Pim1 with N82K mutation | Descriptor: | Serine/threonine-protein kinase pim-1 | Authors: | Hsu, C.Y, Tzeng, S.R. | Deposit date: | 2021-10-27 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.141 Å) | Cite: | Pim1 with N82K mutation To Be Published
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7XSV
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![BU of 7xsv by Molmil](/molmil-images/mine/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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7UGB
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![BU of 7ugb by Molmil](/molmil-images/mine/7ugb) | |
7UG1
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![BU of 7ug1 by Molmil](/molmil-images/mine/7ug1) | CDK2 liganded with para chloro ANS | Descriptor: | 1,2-ETHANEDIOL, 8-(4-chloroanilino)naphthalene-1-sulfonic acid, Cyclin-dependent kinase 2, ... | Authors: | Schonbrunn, E, Martin, M. | Deposit date: | 2022-03-23 | Release date: | 2023-04-12 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Allosteric inhibitors of CDK2 To Be Published
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7VDU
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![BU of 7vdu by Molmil](/molmil-images/mine/7vdu) | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | Deposit date: | 2021-09-07 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5. J.Med.Chem., 65, 2022
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7Y1G
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![BU of 7y1g by Molmil](/molmil-images/mine/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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7XZQ
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![BU of 7xzq by Molmil](/molmil-images/mine/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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7XZR
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![BU of 7xzr by Molmil](/molmil-images/mine/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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7XYH
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![BU of 7xyh by Molmil](/molmil-images/mine/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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7WJ6
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![BU of 7wj6 by Molmil](/molmil-images/mine/7wj6) | |
7WJ7
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![BU of 7wj7 by Molmil](/molmil-images/mine/7wj7) | |
7W5C
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![BU of 7w5c by Molmil](/molmil-images/mine/7w5c) | Crystal structure of Mitogen Activated Protein Kinase 4 (MPK4) from Arabidopsis thaliana | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 4, Mitogen-activated protein kinase kinase 1, ... | Authors: | Arold, S.T, Hameed, U.F.S. | Deposit date: | 2021-11-30 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.201 Å) | Cite: | Essential role of the CD docking motif of MPK4 in plant immunity, growth, and development. New Phytol., 239, 2023
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7YL1
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![BU of 7yl1 by Molmil](/molmil-images/mine/7yl1) | |
8ENJ
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![BU of 8enj by Molmil](/molmil-images/mine/8enj) | |
8ERN
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![BU of 8ern by Molmil](/molmil-images/mine/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
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8ERD
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![BU of 8erd by Molmil](/molmil-images/mine/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
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8FKO
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![BU of 8fko by Molmil](/molmil-images/mine/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
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