8R99
 
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9O
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9B
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | Cyclin-dependent kinase 7, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9A
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9S
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8RU8
 | | A crystal form of a human CDK2-CDK7 chimera | | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2024-01-30 | | Release date: | 2024-06-26 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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8T2H
 | | DYRK1A complex with DYR530 | | Descriptor: | (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, GLYCEROL, ... | | Authors: | Montfort, W.R, Basantes, L.E. | | Deposit date: | 2023-06-06 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of DYR684, a Potent, Selective, Metabolically Stable, DYRK1A/B PROTAC utilizing a Novel Cereblon Molecular Glue
To Be Published
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6GN1
 | | Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | | Descriptor: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | | Authors: | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | | Deposit date: | 2018-05-29 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An Unusual Intramolecular Halogen Bond Guides Conformational Selection.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5ZN1
 | | X-ray structure of protein kinase ck2 alpha subunit in D2O | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Kuroki, R, Adachi, M. | | Deposit date: | 2018-04-07 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Hydration Structures of the Human Protein Kinase CK2 alpha Clarified by Joint Neutron and X-ray Crystallography.
J. Mol. Biol., 430, 2018
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5ZN5
 | | X-ray structure of protein kinase ck2 alpha subunit H148A mutant | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Kuroki, R, Adachi, M. | | Deposit date: | 2018-04-07 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Hydration Structures of the Human Protein Kinase CK2 alpha Clarified by Joint Neutron and X-ray Crystallography.
J. Mol. Biol., 430, 2018
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5ZN3
 | | X-ray structure of protein kinase ck2 alpha subunit H148S mutant | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION | | Authors: | Shibazaki, C, Arai, S, Shimizu, R, Kinoshita, T, Kuroki, R, Adachi, M. | | Deposit date: | 2018-04-07 | | Release date: | 2018-11-21 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Hydration Structures of the Human Protein Kinase CK2 alpha Clarified by Joint Neutron and X-ray Crystallography.
J. Mol. Biol., 430, 2018
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6HBN
 | | HIGH-SALT STRUCTURE OF PROTEIN KINASE CK2 CATALYTIC SUBUNIT (ISOFORM CK2ALPHA/CSKN2A1 GENE PRODUCT) IN COMPLEX WITH THE INDENOINDOLE-TYPE INHIBITOR THN27 | | Descriptor: | 5-propan-2-yl-4-prop-2-enoxy-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione, CHLORIDE ION, Casein kinase II subunit alpha, ... | | Authors: | Niefind, K, Hochscherf, J, Dimper, V, Witulski, B, Lindenblatt, D, Jose, J, Le Borgne, M. | | Deposit date: | 2018-08-10 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Diacritic Binding of an Indenoindole Inhibitor by CK2 alpha Paralogs Explored by a Reliable Path to Atomic Resolution CK2 alpha ' Structures.
Acs Omega, 4, 2019
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6A1G
 | | Crystal structure of human DYRK1A in complex with compound 32 | | Descriptor: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Baba, D, Hanzawa, H. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives.
Bioorg. Med. Chem. Lett., 28, 2018
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6HJJ
 | | Crystal structure of Aurora-A L210C catalytic domain in complex with ASDO6 ligand | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, ACETATE ION, Aurora kinase A, ... | | Authors: | Bayliss, R, McIntyre, P.J. | | Deposit date: | 2018-09-04 | | Release date: | 2018-10-03 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases.
ACS Chem. Biol., 13, 2018
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6HMP
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.039 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HOT
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6A1F
 | | Crystal structure of human DYRK1A in complex with compound 14 | | Descriptor: | 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Baba, D, Hanzawa, H. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of DS42450411 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4-aminopyrimidine derivatives.
Bioorg. Med. Chem. Lett., 28, 2018
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6HWU
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6AE3
 | | Crystal structure of GSK3beta complexed with Morin | | Descriptor: | 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one, GLYCEROL, Glycogen synthase kinase-3 beta | | Authors: | Kim, K.L, Cha, J.S, Kim, J.S, Ahn, J.S, Ha, N.C, Cho, H.S. | | Deposit date: | 2018-08-03 | | Release date: | 2018-09-19 | | Last modified: | 2018-10-03 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Crystal structure of GSK3 beta in complex with the flavonoid, morin
Biochem. Biophys. Res. Commun., 504, 2018
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6HK4
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | | Descriptor: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | Deposit date: | 2018-09-05 | | Release date: | 2019-07-17 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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6HDP
 | | Human DYRK2 bound to Scorzodihydrostilbene A | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 2, SODIUM ION, Scorzodihydrostilbene A | | Authors: | Elkins, J.M, Soundararajan, M, Proksch, P, Meijer, L, Vollmar, M, Krojer, T, Bountra, C, Edwards, A.M, Arrowsmith, C, Knapp, S. | | Deposit date: | 2018-08-18 | | Release date: | 2019-08-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | DYRK2 bound to Scorzodihydrostilbene A
To Be Published
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6HVD
 | | Human SLK bound to a maleimide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione, STE20-like serine/threonine-protein kinase, ... | | Authors: | Sorrell, F.J, Berger, B.T, Salah, E, Serafim, R.A.M, Savitsky, P.A, Krojer, T, Bailey, H.J, Pinkas, D, Burgess-Brown, N.A, von Delft, F, Knapp, S, Arrowsmith, C, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2018-10-10 | | Release date: | 2018-10-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Human SLK bound to a maleimide inhibitor
To Be Published
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6HMR
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HNW
 | | Human protein kinase CK2 alpha in complex with coumestrol | | Descriptor: | Casein kinase II subunit alpha, Coumestrol, SULFATE ION | | Authors: | Battistutta, R, Lolli, G. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitory Properties of ATP-Competitive Coumestrol and Boldine Are Correlated to Different Modulations of CK2 Flexibility.
J.Nat.Prod., 82, 2019
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