6WLX
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6X5Q
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6WPP
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![BU of 6wpp by Molmil](/molmil-images/mine/6wpp) | HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X | Descriptor: | 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Shih, A.Y, Hack, M, Mirzadegan, T. | Deposit date: | 2020-04-27 | Release date: | 2020-08-26 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Impact of Protein Preparation on Resulting Accuracy of FEP Calculations. J.Chem.Inf.Model., 60, 2020
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6X5G
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![BU of 6x5g by Molmil](/molmil-images/mine/6x5g) | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and LRRC7 inhibitory domain | Descriptor: | BICINE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, ... | Authors: | Ozden, C, Stratton, M.M, Garman, S.C. | Deposit date: | 2020-05-26 | Release date: | 2020-12-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | CaMKII binds both substrates and activators at the active site. Cell Rep, 40, 2022
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6XKA
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6XX9
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![BU of 6xx9 by Molmil](/molmil-images/mine/6xx9) | Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form III | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Casein kinase II subunit alpha-1, SULFATE ION | Authors: | Demulder, M, De Veylder, L, Loris, R. | Deposit date: | 2020-01-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Crystal structure of Arabidopsis thaliana casein kinase 2 alpha 1. Acta Crystallogr.,Sect.F, 76, 2020
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6XX7
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![BU of 6xx7 by Molmil](/molmil-images/mine/6xx7) | Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal in complex with ANP | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha-1, MAGNESIUM ION, ... | Authors: | Demulder, M, De Veylder, L, Loris, R. | Deposit date: | 2020-01-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of Arabidopsis thaliana casein kinase 2 alpha 1. Acta Crystallogr.,Sect.F, 76, 2020
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6XX6
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![BU of 6xx6 by Molmil](/molmil-images/mine/6xx6) | Arabidopsis thaliana Casein Kinase 2 (CK2) alpha-1 crystal form I | Descriptor: | CHLORIDE ION, Casein kinase II subunit alpha-1, PIVALIC ACID, ... | Authors: | Demulder, M, De Veylder, L, Loris, R. | Deposit date: | 2020-01-27 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.84919691 Å) | Cite: | Crystal structure of Arabidopsis thaliana casein kinase 2 alpha 1. Acta Crystallogr.,Sect.F, 76, 2020
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6XX8
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6WLY
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6XIH
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6Y85
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6Y4U
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![BU of 6y4u by Molmil](/molmil-images/mine/6y4u) | Crystal structure of p38 in complex with SR65 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y7Z
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![BU of 6y7z by Molmil](/molmil-images/mine/6y7z) | Fragment KCL_914 in complex with MAP kinase p38-alpha | Descriptor: | 1-(1-adamantyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Fragment KCL_914 in complex with MAP kinase p38-alpha To Be Published
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6Y4T
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![BU of 6y4t by Molmil](/molmil-images/mine/6y4t) | Crystal structure of p38 in complex with SR63. | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y9S
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![BU of 6y9s by Molmil](/molmil-images/mine/6y9s) | Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16 | Descriptor: | ACETATE ION, Glycogen synthase kinase-3 beta, ~{N}-(oxan-4-ylmethyl)-6-(5-propan-2-yloxypyridin-3-yl)imidazo[1,5-a]pyridine-3-carboxamide | Authors: | Krapp, S, Griessner, A, Blaesse, M, Buonfiglio, R, Ombrato, R. | Deposit date: | 2020-03-10 | Release date: | 2020-05-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery of Novel Imidazopyridine GSK-3 beta Inhibitors Supported by Computational Approaches. Molecules, 25, 2020
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6Y2O
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![BU of 6y2o by Molmil](/molmil-images/mine/6y2o) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with 1,7-Naphthyridin-8-amine and PKI (5-24) | Descriptor: | 1,7-naphthyridin-8-amine, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Oebbeke, M, Heine, A, Klebe, G. | Deposit date: | 2020-02-17 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y4X
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![BU of 6y4x by Molmil](/molmil-images/mine/6y4x) | Crystal structure of p38 in complex with SR72 | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | Authors: | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-23 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y7Y
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![BU of 6y7y by Molmil](/molmil-images/mine/6y7y) | Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | Descriptor: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | Authors: | De Nicola, G.F, Nichols, C.E. | Deposit date: | 2020-03-02 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
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6YG1
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![BU of 6yg1 by Molmil](/molmil-images/mine/6yg1) | Crystal structure of MKK7 (MAP2K7) in an active state, allosterically triggered by the N-terminal helix | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, SODIUM ION | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC), Scottish Structural Proteomics Facility (SSPF) | Deposit date: | 2020-03-27 | Release date: | 2020-08-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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6YL1
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![BU of 6yl1 by Molmil](/molmil-images/mine/6yl1) | Cdk2(F80C) with Covalent Adduct TK37 at F80C | Descriptor: | Cyclin-dependent kinase 2, methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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6YQJ
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![BU of 6yqj by Molmil](/molmil-images/mine/6yqj) | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with open-chain Fasudil-derivative 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium (soaked) | Descriptor: | 2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-04-17 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Two Methods, One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses. Chemmedchem, 16, 2021
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4WB6
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![BU of 4wb6 by Molmil](/molmil-images/mine/4wb6) | Crystal structure of a L205R mutant of human cAMP-dependent protein kinase A (catalytic alpha subunit) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, PKI (5-24), ... | Authors: | Cheung, J, Ginter, C, Cassidy, M, Franklin, M.C, Rudolph, M.J, Hendrickson, W.A. | Deposit date: | 2014-09-02 | Release date: | 2015-01-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural insights into mis-regulation of protein kinase A in human tumors. Proc.Natl.Acad.Sci.USA, 112, 2015
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4W4Y
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![BU of 4w4y by Molmil](/molmil-images/mine/4w4y) | JNK2/3 in complex with 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide | Descriptor: | 3-(4-{[(4-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(2-methylpyridin-4-yl)benzamide, c-jun NH2-terminal kinase 3 | Authors: | Park, H, Iqbal, S, Hernandez, P, Mora, R, Zheng, K, Feng, Y, LoGrasso, P. | Deposit date: | 2014-08-15 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis and Biological Consequences for JNK2/3 Isoform Selective Aminopyrazoles. Sci Rep, 5, 2015
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4USF
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![BU of 4usf by Molmil](/molmil-images/mine/4usf) | Human SLK with SB-440719 | Descriptor: | 4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine, STE20-LIKE SERINE/THREONINE-PROTEIN KINASE | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
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