6Q4B
 
 | | CDK2 in complex with FragLite13 | | 分子名称: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4J
 | | CDK2 in complex with FragLite34 | | 分子名称: | 2-[3-(pyrimidin-4-ylamino)phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q7K
 | | ERK2 mini-fragment binding | | 分子名称: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-13 | | 公開日 | 2019-03-27 | | 最終更新日 | 2019-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
6PXP
 | | Human Casein Kinase 1 delta Site 2 mutant (K171E) | | 分子名称: | Casein kinase I isoform delta, SULFATE ION | | 著者 | Yee, L, Philpott, J.M, Tripathi, S.M, Partch, C.L. | | 登録日 | 2019-07-26 | | 公開日 | 2020-02-12 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Casein kinase 1 dynamics underlie substrate selectivity and the PER2 circadian phosphoswitch.
Elife, 9, 2020
|
|
7ZKX
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | 著者 | Graedler, U. | | 登録日 | 2022-04-13 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
|
|
5HNG
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole, SULFATE ION | | 著者 | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | 登録日 | 2016-01-18 | | 公開日 | 2016-06-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | | 主引用文献 | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
6QA3
 | | ERK2 mini-fragment binding | | 分子名称: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-18 | | 公開日 | 2019-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
5J5T
 | | GLK co-crystal structure with aminopyrrolopyrimidine inhibitor | | 分子名称: | 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine, Mitogen-activated protein kinase kinase kinase kinase 3 | | 著者 | Silvian, L.F, Marcotte, D. | | 登録日 | 2016-04-03 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Germinal-center kinase-like kinase co-crystal structure reveals a swapped activation loop and C-terminal extension.
Protein Sci., 26, 2017
|
|
6QA1
 | | ERK2 mini-fragment binding | | 分子名称: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-18 | | 公開日 | 2019-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
5J95
 | | MAP4K4 in complex with inhibitor | | 分子名称: | 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid, Mitogen-activated protein kinase kinase kinase kinase 4 | | 著者 | Liu, S. | | 登録日 | 2016-04-08 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | MAP4K4 in complex with inhibitor
To Be Published
|
|
8AFR
 | | Pim1 in complex with 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid and Pimtide | | 分子名称: | 4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid, Pimtide, Serine/threonine-protein kinase pim-1 | | 著者 | Hochban, P.M.M, Heine, A, Diederich, W.E. | | 登録日 | 2022-07-18 | | 公開日 | 2023-02-01 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
6Q3B
 | | CDK2 in complex with FragLite2 | | 分子名称: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q49
 | | CDK2 in complex with FragLite6 | | 分子名称: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q3C
 | | CDK2 in complex with FragLite1 | | 分子名称: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4G
 | | CDK2 in complex with FragLite37 | | 分子名称: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6QAG
 | | ERK2 mini-fragment binding | | 分子名称: | 1~{H}-1,2,3-triazole, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-19 | | 公開日 | 2019-03-27 | | 最終更新日 | 2019-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | 分子名称: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | 著者 | 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) | | 登録日 | 2018-12-15 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | 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
|
|
6QAT
 | | Crystal structure of ULK2 in complexed with hesperadin | | 分子名称: | 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 | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-19 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
|
|
6QA4
 | | ERK2 mini-fragment binding | | 分子名称: | 1~{H}-pyridin-2-one, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-18 | | 公開日 | 2019-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
6Q48
 | | CDK2 in complex with FragLite7 | | 分子名称: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6Q4H
 | | CDK2 in complex with FragLite36 | | 分子名称: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
6QAQ
 | | ERK2 mini-fragment binding | | 分子名称: | Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium | | 著者 | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | 登録日 | 2018-12-19 | | 公開日 | 2019-03-27 | | 最終更新日 | 2019-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
|
|
6QAU
 | | Crystal structure of ULK2 in complexed with MRT67307 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-19 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Conservation of structure, function and inhibitor binding in UNC-51-like kinase 1 and 2 (ULK1/2).
Biochem.J., 476, 2019
|
|
7ZH8
 | | DYRK1a in Complex with a Bromo-Triazolo-Pyridine | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | | 著者 | Dammann, M, Stahlecker, J, Stehle, T, Boeckler, F.M. | | 登録日 | 2022-04-05 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes.
J.Med.Chem., 65, 2022
|
|
6Q8K
 | | CLK1 with bound pyridoquinazoline | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity protein kinase CLK1, ~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine | | 著者 | Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Joesselin, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2018-12-14 | | 公開日 | 2019-02-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | 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
|
|
