6RCH
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![BU of 6rch by Molmil](/molmil-images/mine/6rch) | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, SODIUM ION, ... | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Roush, W.R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-11 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor To Be Published
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6RA7
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![BU of 6ra7 by Molmil](/molmil-images/mine/6ra7) | Human tnik in complex with compound 9 | Descriptor: | 1,2-ETHANEDIOL, 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol, MAGNESIUM ION, ... | Authors: | Read, J.A. | Deposit date: | 2019-04-05 | Release date: | 2019-11-06 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase To Be Published
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6XKA
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![BU of 6xka by Molmil](/molmil-images/mine/6xka) | |
6R49
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![BU of 6r49 by Molmil](/molmil-images/mine/6r49) | Aurora-A in complex with shape-diverse fragment 39 | Descriptor: | (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | Bayliss, R, McIntyre, P.J. | Deposit date: | 2019-03-22 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.209 Å) | Cite: | Construction of a Shape-Diverse Fragment Set: Design, Synthesis and Screen against Aurora-A Kinase. Chemistry, 25, 2019
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3AQV
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![BU of 3aqv by Molmil](/molmil-images/mine/3aqv) | Human AMP-activated protein kinase alpha 2 subunit kinase domain (T172D) complexed with compound C | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine | Authors: | Handa, N, Takagi, T, Saijo, S, Kishishita, S, Toyama, M, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2010-11-19 | Release date: | 2011-04-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural basis for compound C inhibition of the human AMP-activated protein kinase alpha 2 subunit kinase domain Acta Crystallogr.,Sect.D, 67, 2011
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6SFO
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![BU of 6sfo by Molmil](/molmil-images/mine/6sfo) | MAPK14 with bound inhibitor SR-318 | Descriptor: | 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | Authors: | Schroeder, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | MAPK14 with bound inhibitor SR-318 To Be Published
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6SP9
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![BU of 6sp9 by Molmil](/molmil-images/mine/6sp9) | Fragment KCL802 in complex with MAP kinase p38-alpha | Descriptor: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.22 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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3AXW
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6Y0B
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![BU of 6y0b by Molmil](/molmil-images/mine/6y0b) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with quinazolin-4-amine and PKI (5-24) | Descriptor: | DIMETHYL SULFOXIDE, 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: | 2020-02-07 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6SOU
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![BU of 6sou by Molmil](/molmil-images/mine/6sou) | Fragment N13565a in complex with MAP kinase p38-alpha | Descriptor: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | Authors: | Nichols, C.E, De Nicola, G.F. | Deposit date: | 2019-08-29 | Release date: | 2019-10-02 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 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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6SPS
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![BU of 6sps by Molmil](/molmil-images/mine/6sps) | Crystal structure of cAMP-dependent protein kinase A (CHO PKA) in complex with 4-(trifluoromethyl)benzamide | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(trifluoromethyl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | Deposit date: | 2019-09-02 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts. Angew.Chem.Int.Ed.Engl., 60, 2021
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6SPX
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![BU of 6spx by Molmil](/molmil-images/mine/6spx) | Structure of protein kinase CK2 catalytic subunit in complex with the CK2beta-competitive bisubstrate inhibitor ARC1502 | Descriptor: | 8-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]octanoic acid, ARC1502, Casein kinase II subunit alpha | Authors: | Niefind, K, Schnitzler, A. | Deposit date: | 2019-09-03 | Release date: | 2020-01-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.994 Å) | Cite: | Unexpected CK2 beta-antagonistic functionality of bisubstrate inhibitors targeting protein kinase CK2. Bioorg.Chem., 96, 2020
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6Y05
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![BU of 6y05 by Molmil](/molmil-images/mine/6y05) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with adenine and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, ADENINE, ... | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | Deposit date: | 2020-02-06 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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3BE9
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![BU of 3be9 by Molmil](/molmil-images/mine/3be9) | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities | Descriptor: | 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one, Casein kinase II subunit alpha | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Lu, J, Averill, A, Almassy, R, Chu, S. | Deposit date: | 2007-11-16 | Release date: | 2008-11-18 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities. Bioorg.Med.Chem.Lett., 18, 2008
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3BGQ
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![BU of 3bgq by Molmil](/molmil-images/mine/3bgq) | Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2 | Descriptor: | N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | Authors: | Jacobs, M.D. | Deposit date: | 2007-11-27 | Release date: | 2007-12-11 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase. J.Med.Chem., 51, 2008
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6Y2U
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![BU of 6y2u by Molmil](/molmil-images/mine/6y2u) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with aminofasudil and PKI (5-24) | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-02-17 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6Y89
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![BU of 6y89 by Molmil](/molmil-images/mine/6y89) | Crystal structure of the cAMP-dependent protein kinase A cocrystallized with Methyl 5-isoquinolinecarboxylate and PKI (5-24) | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, METHANOL, ... | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | Deposit date: | 2020-03-04 | Release date: | 2021-03-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Fragment based drug design - Small chemical changes of fragments effecting big changes in binding To Be Published
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6TLP
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![BU of 6tlp by Molmil](/molmil-images/mine/6tlp) | HUMAN CK2 KINASE ALPHA SUBUNIT IN COMPLEX WITH THE ATP-COMPETITIVE INHIBITOR 5,6-DIBROMOBENZOTRIAZOLE | Descriptor: | 5,6-DIBROMOBENZOTRIAZOLE, CITRATE ANION, Casein kinase II subunit alpha, ... | Authors: | Czapinska, H, Piasecka, A, Winiewska-Szajewska, M, Bochtler, M, Poznanski, J. | Deposit date: | 2019-12-03 | Release date: | 2020-12-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Halogen Atoms in the Protein-Ligand System. Structural and Thermodynamic Studies of the Binding of Bromobenzotriazoles by the Catalytic Subunit of Human Protein Kinase CK2. J.Phys.Chem.B, 125, 2021
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2YZA
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![BU of 2yza by Molmil](/molmil-images/mine/2yza) | Crystal structure of kinase domain of Human 5'-AMP-activated protein kinase alpha-2 subunit mutant (T172D) | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | Authors: | Saijo, S, Takagi, T, Yoshikawa, S, Kishishita, S, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-05-04 | Release date: | 2008-05-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Structural basis for compound C inhibition of the human AMP-activated protein kinase alpha 2 subunit kinase domain Acta Crystallogr.,Sect.D, 67, 2011
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6T6D
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![BU of 6t6d by Molmil](/molmil-images/mine/6t6d) | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 | Descriptor: | 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]benzamide, Activin receptor type I, SULFATE ION | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2019-10-18 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem., 63, 2020
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2YA9
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![BU of 2ya9 by Molmil](/molmil-images/mine/2ya9) | Crystal structure of the autoinhibited form of mouse DAPK2 | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, CALCIUM ION, DEATH-ASSOCIATED PROTEIN KINASE 2 | Authors: | Patel, A.K, Kursula, P. | Deposit date: | 2011-02-18 | Release date: | 2011-04-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the Dimeric Autoinhibited Conformation of Dapk2, a Pro-Apoptotic Protein Kinase. J.Mol.Biol., 409, 2011
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2Y9Q
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![BU of 2y9q by Molmil](/molmil-images/mine/2y9q) | Crystal structure of human ERK2 complexed with a MAPK docking peptide | Descriptor: | MAP KINASE-INTERACTING SERINE/THREONINE-PROTEIN KINASE 1, MITOGEN-ACTIVATED PROTEIN KINASE 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | Authors: | Barkai, T, Garai, A, Toeroe, I, Remenyi, A. | Deposit date: | 2011-02-16 | Release date: | 2012-02-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Specificity of Linear Motifs that Bind to a Common Mitogen-Activated Protein Kinase Docking Groove. Sci. Signal, 5, 2012
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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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6RCT
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![BU of 6rct by Molmil](/molmil-images/mine/6rct) | Crystal structure of CLK3 in complex with T3-CLK | Descriptor: | 1,2-ETHANEDIOL, 4-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxidanylidene-propan-2-yl]-~{N}-(6-pyridin-4-ylimidazo[1,2-a]pyridin-2-yl)benzamide, Dual specificity protein kinase CLK3 | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-04-11 | Release date: | 2019-05-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Crystal structure of CLK3 in complex with TP003 To Be Published
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6RA5
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![BU of 6ra5 by Molmil](/molmil-images/mine/6ra5) | Human tnik in complex with compound 9 | Descriptor: | 5-bromanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-8-amine, MAGNESIUM ION, TRAF2 and NCK-interacting protein kinase | Authors: | Read, J.A. | Deposit date: | 2019-04-05 | Release date: | 2020-05-06 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase To Be Published
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