6YK7
 
 | | Crystal structure of p38 in complex with SR43 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Chaikuad, A, Roehm, S, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-05 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 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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4YLK
 | | Crystal structure of DYRK1A in complex with 10-Chloro-substituted 11H-indolo[3,2-c]quinolone-6-carboxylic acid inhibitor 5s | | Descriptor: | 1,2-ETHANEDIOL, 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ... | | Authors: | Chaikuad, A, Falke, H, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-05 | | Release date: | 2015-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
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4Y83
 | | Crystal structure of COT kinase domain in complex with 5-(2-amino-5-(quinolin-3-yl)pyridin-3-yl)-1,3,4-oxadiazole-2(3H)-thione | | Descriptor: | 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione, Mitogen-activated protein kinase kinase kinase 8 | | Authors: | Gutmann, S, Hinniger, A. | | Deposit date: | 2015-02-16 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold.
J.Biol.Chem., 290, 2015
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4YO4
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment phthalazine | | Descriptor: | ACETATE ION, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2015-03-11 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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6YKD
 | | Human Pim-1 kinase in complex with an inhibitor identified by virtual screening | | Descriptor: | ACETATE ION, GLYCEROL, Serine/threonine-protein kinase pim-1, ... | | Authors: | Schneider, P, Welin, M, Svensson, B, Walse, B, Schneider, G. | | Deposit date: | 2020-04-06 | | Release date: | 2020-07-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Virtual Screening and Design with Machine Intelligence Applied to Pim-1 Kinase Inhibitors.
Mol Inform, 39, 2020
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6YNT
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with aminofasudil and PKI (5-24) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine, ... | | Authors: | Oebbeke, M, Gerber, H.-D, Heine, A, Klebe, G. | | Deposit date: | 2020-04-14 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 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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6YNA
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77, soaked) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Oebbeke, M, Wienen-Schmidt, B, Heine, A, Klebe, G. | | Deposit date: | 2020-04-13 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 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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6YQK
 | | Crystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a methylisoquinoline Fasudil-derivative (soaked) | | Descriptor: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline, 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 (1.67 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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6YPH
 | | Crystal Structure of CK2alpha with Compound 2 bound | | Descriptor: | 4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha | | Authors: | Brear, P, Hyvonen, M. | | Deposit date: | 2020-04-16 | | Release date: | 2020-07-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Proposed Allosteric Inhibitors Bind to the ATP Site of CK2 alpha.
J.Med.Chem., 63, 2020
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6YPN
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6YPS
 | | Crystal structure of the cAMP-dependent protein kinase A in complex with 4-hydroxybenzamidine | | Descriptor: | 4-oxidanylbenzenecarboximidamide, DIMETHYL SULFOXIDE, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Oebbeke, M, Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2020-04-16 | | Release date: | 2020-12-09 | | Last modified: | 2020-12-30 | | Method: | X-RAY DIFFRACTION (1.35 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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6Y6H
 | | Crystal structure of STK17b (DRAK2) in complex with UNC-AP-194 probe | | Descriptor: | 1,2-ETHANEDIOL, 2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid, Serine/threonine-protein kinase 17B | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Drewry, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-26 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
J.Med.Chem., 63, 2020
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6Y82
 | | Fragment KCL_804 in complex with MAP kinase p38-alpha | | Descriptor: | (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | | Authors: | De Nicola, G.F, Nichols, C.E. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Fragment KCL_804 in complex with MAP kinase p38-alpha
To Be Published
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6Y8H
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8ACM
 | | Crystal structure of WT p38alpha | | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAGNESIUM ION, Mitogen-activated protein kinase 14 | | Authors: | Pous, J, Baginski, B, Gonzalez, L, Macias, M.J, Nebreda, A.R. | | Deposit date: | 2022-07-05 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of WT p38alpha
Res Sq
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8ACO
 | | Crystal structure of WT p38alpha | | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAGNESIUM ION, Mitogen-activated protein kinase 14 | | Authors: | Pous, J, Baginski, B, Gonzalez, L, Macias, M.J, Nebreda, A.R. | | Deposit date: | 2022-07-05 | | Release date: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structure of WT p38alpha
Res Sq
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6XIH
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4YLJ
 | | Crystal structure of DYRK1A in complex with 10-Iodo-substituted 11H-indolo[3,2-c]quinoline-6-carboxylic acid inhibitor 5j | | Descriptor: | 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Falke, H, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-05 | | Release date: | 2015-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | 10-Iodo-11H-indolo[3,2-c]quinoline-6-carboxylic Acids Are Selective Inhibitors of DYRK1A.
J.Med.Chem., 58, 2015
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4YPD
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment 4-methylpyridazine | | Descriptor: | 4-methylpyridazine, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2015-03-12 | | Release date: | 2015-05-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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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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4YVC
 | | ROCK 1 bound to thiazole inhibitor | | Descriptor: | 2-fluoro-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]benzamide, Rho-associated protein kinase 1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2015-03-19 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (ROCK) Inhibitors.
J.Med.Chem., 58, 2015
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8BFS
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326 | | Descriptor: | 1,2-ETHANEDIOL, 3~{H}-pyrrolo[2,3-c]isoquinolin-5-amine, Calcium/calmodulin-dependent protein kinase type 1D, ... | | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-26 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ326
To Be Published
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8BEM
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8BFM
 | | Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) in complex with FZ331 | | Descriptor: | Calcium/calmodulin-dependent protein kinase type 1D, SULFATE ION, pyrazolo[5,1-a]phthalazin-6-amine | | Authors: | Kraemer, A, Zhu, W.F, Hernandez-Olmos, V, Proschak, E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-10-26 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with PEG linker (conformation #2)
To Be Published
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6Y4W
 | | Crystal structure of p38 in complex with SR69 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-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 (1.86 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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