5HLP
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![BU of 5hlp by Molmil](/molmil-images/mine/5hlp) | X-RAY CRYSTAL STRUCTURE OF GSK3B IN COMPLEX WITH BRD3937 | Descriptor: | 4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | Authors: | White, A, Lakshminarasimhan, D, Nadupalli, A, Suto, R.K. | Deposit date: | 2016-01-15 | Release date: | 2016-05-25 | Last modified: | 2016-07-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Inhibitors of Glycogen Synthase Kinase 3 with Exquisite Kinome-Wide Selectivity and Their Functional Effects. Acs Chem.Biol., 11, 2016
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6O6Q
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![BU of 6o6q by Molmil](/molmil-images/mine/6o6q) | Crystal structure of Cka1p, a casein kinase 2 alpha ortholog from Candida albicans | Descriptor: | ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Casein kinase 2 catalytic subunit, ... | Authors: | Stogios, P.J, Evdokimova, E, Di Leo, R, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2019-03-07 | Release date: | 2019-04-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of Cka1p, a casein kinase 2 alpha ortholog from Candida albicans To Be Published
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6OQI
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![BU of 6oqi by Molmil](/molmil-images/mine/6oqi) | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | Descriptor: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Murray, J.M. | Deposit date: | 2019-04-26 | Release date: | 2020-07-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma. Bioorg.Med.Chem.Lett., 29, 2019
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6OT6
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![BU of 6ot6 by Molmil](/molmil-images/mine/6ot6) | Rat ERK2 D319N | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Taylor, C.A, Goldsmith, E.J, Cobb, M.H. | Deposit date: | 2019-05-02 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Functional divergence caused by mutations in an energetic hotspot in ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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5HO7
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![BU of 5ho7 by Molmil](/molmil-images/mine/5ho7) | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide, SULFATE ION | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | Deposit date: | 2016-01-19 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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7Z39
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![BU of 7z39 by Molmil](/molmil-images/mine/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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5HNV
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![BU of 5hnv by Molmil](/molmil-images/mine/5hnv) | Crystal structure of PpkA | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Li, P.P, Ran, T.T, Wang, W.W. | Deposit date: | 2016-01-19 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Crystal structures of the kinase domain of PpkA, a key regulatory component of T6SS, reveal a general inhibitory mechanism. Biochem.J., 475, 2018
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5HU3
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![BU of 5hu3 by Molmil](/molmil-images/mine/5hu3) | |
5HVU
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![BU of 5hvu by Molmil](/molmil-images/mine/5hvu) | |
5HZE
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![BU of 5hze by Molmil](/molmil-images/mine/5hze) | Mek1 adopts DFG-out conformation when bound to an analog of E6201. | Descriptor: | (3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION | Authors: | Larsen, N.A, Bloudoff, K. | Deposit date: | 2016-02-02 | Release date: | 2017-05-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Mek1 adopts DFG-out conformation when bound to an analog of E6201. To Be Published
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6OPG
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![BU of 6opg by Molmil](/molmil-images/mine/6opg) | phosphorylated ERK2 with AMP-PNP | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Vigers, G.P, Smith, D. | Deposit date: | 2019-04-25 | Release date: | 2019-07-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2. Proc.Natl.Acad.Sci.USA, 116, 2019
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5IEX
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![BU of 5iex by Molmil](/molmil-images/mine/5iex) | Crystal structure of (R,S)-S-{4-[(5-Bromo-4-{[(2R,3R)-2-hydroxy-1-methylpropyl]oxy}- pyrimidin-2-yl)amino]phenyl}-S-cyclopropylsulfoximide bound to CDK2 | Descriptor: | (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol, Cyclin-dependent kinase 2 | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
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5I3O
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![BU of 5i3o by Molmil](/molmil-images/mine/5i3o) | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | Descriptor: | BMP-2-inducible protein kinase, N-(6-{3-[(dimethylsulfamoyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide, SULFATE ION | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-10 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor To Be Published
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5I3R
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![BU of 5i3r by Molmil](/molmil-images/mine/5i3r) | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor | Descriptor: | BMP-2-inducible protein kinase, N-[6-(3-{[(cyclopropylmethyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]cyclopropanecarboxamide, PHOSPHATE ION | Authors: | Counago, R.M, Sorrell, F.J, Krojer, T, Savitsky, P, Elkins, J.M, Axtman, A, Drewry, D, Wells, C, Zhang, C, Zuercher, W, Willson, T.M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-10 | Release date: | 2016-03-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of BMP-2-inducible kinase in complex with an Indazole inhibitor To Be Published
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7Z6U
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![BU of 7z6u by Molmil](/molmil-images/mine/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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5I0B
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![BU of 5i0b by Molmil](/molmil-images/mine/5i0b) | Structure of PAK4 | Descriptor: | 6-bromo-2-[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridine, Serine/threonine-protein kinase PAK 4 | Authors: | Park, S.Y. | Deposit date: | 2016-02-03 | Release date: | 2016-12-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor Bioorg. Med. Chem. Lett., 26, 2016
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6OL2
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![BU of 6ol2 by Molmil](/molmil-images/mine/6ol2) | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high-throughput-screening | Descriptor: | ACETATE ION, GLYCEROL, N-[2-(5,8-dimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]-2-iodobenzamide, ... | Authors: | Chlebowicz, J, Akella, R, Sekulski, K, Humphreys, J.M, Durbacz, M.Z, He, H, Rodan, A, Posner, B, Goldsmith, E.J. | Deposit date: | 2019-04-15 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallography of novel WNK1 and WNK3 inhibitors discovered from high throughput screening To Be Published
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7Z1G
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![BU of 7z1g by Molmil](/molmil-images/mine/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
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![BU of 7z1f by Molmil](/molmil-images/mine/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
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![BU of 7z5n by Molmil](/molmil-images/mine/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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5IH5
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![BU of 5ih5 by Molmil](/molmil-images/mine/5ih5) | Human Casein Kinase 1 isoform delta (kinase domain) in complex with Epiblastin A | Descriptor: | 6-(3-chlorophenyl)pteridine-2,4,7-triamine, Casein kinase I isoform delta, S,R MESO-TARTARIC ACID, ... | Authors: | Ursu, A, Illich, D.J, Takemoto, Y, Porfetye, A.T, Zhang, M, Brockmeyer, A, Janning, P, Watanabe, N, Osada, H, Vetter, I.R, Ziegler, S, Schoeler, H.R, Waldmann, H. | Deposit date: | 2016-02-29 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1. Cell Chem Biol, 23, 2016
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5IEV
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![BU of 5iev by Molmil](/molmil-images/mine/5iev) | Crystal structure of BAY 1000394 (Roniciclib) bound to CDK2 | Descriptor: | Cyclin-dependent kinase 2, Roniciclib | Authors: | Ayaz, P, Andres, D, Kwiatkowski, D.A, Kolbe, C, Lienau, P, Siemeister, G, Luecking, U, Stegmann, C.M. | Deposit date: | 2016-02-25 | Release date: | 2016-04-27 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Conformational Adaption May Explain the Slow Dissociation Kinetics of Roniciclib (BAY 1000394), a Type I CDK Inhibitor with Kinetic Selectivity for CDK2 and CDK9. Acs Chem.Biol., 11, 2016
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5IH4
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![BU of 5ih4 by Molmil](/molmil-images/mine/5ih4) | Human Casein Kinase 1 isoform delta apo (kinase domain) | Descriptor: | Casein kinase I isoform delta, S,R MESO-TARTARIC ACID, SULFATE ION, ... | Authors: | Ursu, A, Illich, D.J, Takemoto, Y, Porfetye, A.T, Zhang, M, Brockmeyer, A, Janning, P, Watanabe, N, Osada, H, Vetter, I.R, Ziegler, S, Schoeler, H.R, Waldmann, H. | Deposit date: | 2016-02-29 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Epiblastin A Induces Reprogramming of Epiblast Stem Cells Into Embryonic Stem Cells by Inhibition of Casein Kinase 1. Cell Chem Biol, 23, 2016
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7Z6I
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![BU of 7z6i by Molmil](/molmil-images/mine/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
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![BU of 7z9t by Molmil](/molmil-images/mine/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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