5V24
 
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5UKF
 | | Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor | | Descriptor: | 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, Wells, C, Zuercher, W, Willson, T.M, Bountra, C, Edwards, A.M, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-22 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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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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5VD2
 | | crystal structure of human WEE1 kinase domain in complex with PF-03814735 | | Descriptor: | CHLORIDE ION, N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide, PHOSPHATE ION, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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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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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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4YUR
 | | Crystal Structure of Plk4 Kinase Domain Bound to Centrinone | | Descriptor: | 2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine, Serine/threonine-protein kinase PLK4 | | Authors: | Shiau, A.K, Motamedi, A. | | Deposit date: | 2015-03-19 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Cell biology. Reversible centriole depletion with an inhibitor of Polo-like kinase 4.
Science, 348, 2015
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5VT1
 | | Crystal Structure of the Human CAMKK2B bound to a thiadiazinone benzamide inhibitor | | Descriptor: | 4-({5-[(3-hydroxy-4-methylphenyl)amino]-4-oxo-4H-1,2,6-thiadiazin-3-yl}amino)benzamide, Calcium/calmodulin-dependent protein kinase kinase 2, MAGNESIUM ION | | Authors: | Counago, R.M, Asquith, C.R.M, Arruda, P, Edwards, A.M, Gileadi, O, Kalogirou, A.S, Koutentis, P.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-05-15 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 1,2,6-Thiadiazinones as Novel Narrow Spectrum Calcium/Calmodulin-Dependent Protein Kinase Kinase 2 (CaMKK2) Inhibitors.
Molecules, 23, 2018
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4YNO
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4YU2
 | | Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor | | Descriptor: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Wurzlbauer, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-18 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine.
Molecules, 25, 2020
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4YXS
 | | CAMP-DEPENDENT PROTEIN KINASE PKA CATALYTIC SUBUNIT WITH PKI-5-24 | | Descriptor: | N-BENZYL-9H-PURIN-6-AMINE, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Schiffer, A, Wendt, K.U. | | Deposit date: | 2015-03-23 | | Release date: | 2015-05-20 | | Last modified: | 2015-06-03 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5VUB
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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4YXR
 | | CRYSTAL STRUCTURE OF PKA IN COMPLEX WITH inhibitor. | | Descriptor: | 3-methyl-2H-indazole, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Schiffer, A, Wendt, K.U. | | Deposit date: | 2015-03-23 | | Release date: | 2015-05-27 | | Last modified: | 2015-06-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A combination of spin diffusion methods for the determination of protein-ligand complex structural ensembles.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4Z84
 | | PKAB3 in complex with pyrrolidine inhibitor 34a | | Descriptor: | 7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one, METHANOL, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.554 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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4ZP5
 | | MAP4K4 in complex with inhibitor | | Descriptor: | 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Liu, S. | | Deposit date: | 2015-05-07 | | Release date: | 2016-10-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structure of MAP4K4 complex
To Be Published
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4ZEG
 | | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Dual specificity protein kinase TTK, ... | | Authors: | Qiu, W, Plotnikova, O, Feher, M, Awrey, D.E, Battaile, K, Chirgadze, N.Y. | | Deposit date: | 2015-04-20 | | Release date: | 2016-04-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of TTK kinase domain in complex with a pyrazolopyrimidine inhibitor.
To Be Published
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5VLO
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibitors of CamKII
To Be Published
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5VUC
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-2-(1H-indol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one, GLYCEROL, Serine/threonine-protein kinase pim-1 | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2018-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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4Z83
 | | PKAB3 in complex with pyrrolidine inhibitor 47a | | Descriptor: | 7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Lund, B.A, Alam, K.A, Engh, R.A. | | Deposit date: | 2015-04-08 | | Release date: | 2015-12-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Addressing the Glycine-Rich Loop of Protein Kinases by a Multi-Facetted Interaction Network: Inhibition of PKA and a PKB Mimic.
Chemistry, 22, 2016
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5W4W
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5W5Q
 | | MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide) | | Descriptor: | (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide, Mitogen-activated protein kinase kinase kinase kinase 4 | | Authors: | Harris, S.F, Wu, P. | | Deposit date: | 2017-06-15 | | Release date: | 2018-06-20 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Acs Med.Chem.Lett., 10, 2019
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4ZJI
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5V80
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4Y46
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4Y85
 | | Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine | | Descriptor: | 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine, 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 (2.33 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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