8C6N
 
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4FG7
 | | Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-293 in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type 1 | | Authors: | Zha, M, Zhong, C, Ou, Y, Wang, J, Han, L, Ding, J. | | Deposit date: | 2012-06-04 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of human CaMKIalpha reveal insights into the regulation mechanism of CaMKI.
Plos One, 7, 2012
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8CIJ
 | | CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | | Descriptor: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Musil, D, Toure, M. | | Deposit date: | 2023-02-09 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.821 Å) | | Cite: | Discovery of quinazoline HPK1 inhibitors with high cellular potency.
Bioorg.Med.Chem., 92, 2023
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4FKJ
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4FKW
 | | Crystal structure of the cdk2 in complex with oxindole inhibitor | | Descriptor: | 2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate, Cyclin-dependent kinase 2, GLYCEROL | | Authors: | Kang, Y.N, Stuckey, J.A. | | Deposit date: | 2012-06-13 | | Release date: | 2013-05-08 | | Last modified: | 2013-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the cdk2 in complex with oxindole inhibitor
To be Published
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8CDW
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4FII
 | | Catalytic domain of human PAK4 with RPKPLVDP peptide | | Descriptor: | Serine/threonine-protein kinase PAK 4 | | Authors: | Ha, B.H, Boggon, T.J. | | Deposit date: | 2012-06-08 | | Release date: | 2012-09-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Type II p21-activated kinases (PAKs) are regulated by an autoinhibitory pseudosubstrate.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4FKR
 | | Crystal structure of the cdk2 in complex with oxindole inhibitor | | Descriptor: | (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one, Cyclin-dependent kinase 2, GLYCEROL | | Authors: | Kang, Y.N, Stuckey, J.A. | | Deposit date: | 2012-06-13 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the cdk2 in complex with oxindole inhibitor
To be Published
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4FKL
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6Q3C
 | | CDK2 in complex with FragLite1 | | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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4FV2
 | | Crystal Structure of the ERK2 complexed with EK5 | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide, GLYCEROL, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | | Deposit date: | 2012-06-29 | | Release date: | 2012-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of the ERK2 complexed with EK5
TO BE PUBLISHED
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4FSN
 | | Crystal Structure of the CHK1 | | Descriptor: | 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID, ISOPROPYL ALCOHOL, SULFATE ION, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-08-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of the CHK1
To be Published
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8C12
 | | Identification of an intermediate activation state of PAK5 reveals a novel mechanism of kinase inhibition. | | Descriptor: | PAK5-Af17, Serine/threonine-protein kinase PAK 5 | | Authors: | Martin, H.L, Turner, A.L, Trinh, C.H, Bayliss, R.W, Tomlinson, D.C. | | Deposit date: | 2022-12-19 | | Release date: | 2023-10-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | Affimer-mediated locking of p21-activated kinase 5 in an intermediate activation state results in kinase inhibition.
Cell Rep, 42, 2023
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6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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6QAG
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QAT
 | | Crystal structure of ULK2 in complexed with hesperadin | | Descriptor: | N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide, Serine/threonine-protein kinase ULK2 | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-19 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
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6QA4
 | | ERK2 mini-fragment binding | | Descriptor: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4G1W
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4FT3
 | | Crystal Structure of the CHK1 | | Descriptor: | 1-(5-chloro-2,4-dimethoxyphenyl)-3-pyrazin-2-ylurea, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Chang, P, Russell, A.J. | | Deposit date: | 2012-06-27 | | Release date: | 2012-08-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the CHK1
To be Published
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4FV5
 | | Crystal Structure of the ERK2 complexed with EK9 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, N-[(1S)-2-hydroxy-1-phenylethyl]-4-(5-methyl-2-phenylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide, ... | | Authors: | Kang, Y.N, Stuckey, J.A, Xie, X. | | Deposit date: | 2012-06-29 | | Release date: | 2012-08-29 | | Last modified: | 2014-09-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of the ERK2 complexed with EK9
TO BE PUBLISHED
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6Q3B
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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4GCJ
 | | CDK2 in complex with inhibitor RC-3-89 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2012-07-30 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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6Q49
 | | CDK2 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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