PDB: 4939 件ウェブページステータス検索Chemie searchBIRD

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5OUU	The crystal structure of CK2alpha in complex with compound 22 分子名称: 2-(1~{H}-benzimidazol-2-yl)-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine, ACETATE ION, Casein kinase II subunit alpha, ... 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-25 公開日 2018-02-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.81 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5OSF	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: 2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... 著者 McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. 登録日 2017-08-17 公開日 2017-11-01 最終更新日 2017-11-29 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
5L2S	The X-ray co-crystal structure of human CDK6 and Abemaciclib. 分子名称: Cyclin-dependent kinase 6, N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine 著者 Chen, P, Ferre, R.A, Deihl, W, Yu, X, He, Y.-A. 登録日 2016-08-02 公開日 2016-08-24 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
5R92	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL063 in complex with MAP kinase p38-alpha 分子名称: (3~{S})-~{N}-methoxy-1-(4-methoxyphenyl)-~{N}-methyl-5-oxidanylidene-pyrrolidine-3-carboxamide, ACETATE ION, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.66 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5OSL	The crystal structure of CK2alpha in complex with compound 7 分子名称: 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-17 公開日 2018-02-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5OSR	The crystal structure of CK2alpha in complex with an analogue of compound 1 分子名称: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-18 公開日 2018-09-05 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.57 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5R9I	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex with MAP kinase p38-alpha 分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.813 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5OSU	The crystal structure of CK2alpha in complex with analogues of compound 1 分子名称: ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-18 公開日 2018-09-05 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.63 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5R9W	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13598a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R90	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11145a in complex with MAP kinase p38-alpha 分子名称: 2,5-diphenyl-4~{H}-pyrazol-3-one, ACETATE ION, CHLORIDE ION, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.619 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5OWQ	Human STK10 bound to dovitinib 分子名称: 4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]quinolin-2(1H)-one, Serine/threonine-protein kinase 10 著者 Szklarz, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. 登録日 2017-09-04 公開日 2017-09-13 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Human STK10 bound to dovitinib To Be Published
5R9J	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14231a in complex with MAP kinase p38-alpha 分子名称: 3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.52 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5RA4	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11337a in complex with MAP kinase p38-alpha 分子名称: (~{E})-1-(4-chlorophenyl)-~{N}-(pyridin-3-ylmethyl)ethanimine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.59 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5OXG	Crystal structure of the ACVR1 (ALK2) kinase in complex with LDN-212854 分子名称: 1,2-ETHANEDIOL, 5-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... 著者 Williams, E.P, Sorrell, F.J, Kopec, J, Nowak, R.P, Kupinska, K, von Delft, F, Burgess-Brown, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N, Structural Genomics Consortium (SGC) 登録日 2017-09-06 公開日 2017-09-20 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.13 Å) 主引用文献 Structural basis for the potent and selective binding of LDN-212854 to the BMP receptor kinase ALK2. Bone, 109, 2018
5OWR	Human STK10 bound to dasatinib 分子名称: CALCIUM ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Serine/threonine-protein kinase 10 著者 Szklarz, M, Muniz, J.R.C, Vollmar, M, von Delft, F, Bountra, C, Knapp, S, Edwards, A.M, Arrowsmith, C, Elkins, J.M. 登録日 2017-09-04 公開日 2017-09-13 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Human STK10 bound to dasatinib To Be Published
5ORS	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... 著者 McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. 登録日 2017-08-16 公開日 2017-11-01 最終更新日 2017-11-29 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
5ORW	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: 3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... 著者 McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. 登録日 2017-08-16 公開日 2017-11-01 最終更新日 2017-11-29 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
5OS5	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: 4-(4-hydroxyphenyl)sulfanylphenol, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... 著者 McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. 登録日 2017-08-16 公開日 2017-11-01 最終更新日 2017-11-29 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
5OSJ	Cdk2(WT) with covalent adduct at C177 分子名称: Cyclin-dependent kinase 2, ~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate 著者 Craven, G, Morgan, R.M.L, Mann, D.J. 登録日 2017-08-17 公開日 2018-03-14 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.83 Å) 主引用文献 High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery. Angew. Chem. Int. Ed. Engl., 57, 2018
5OTH	The crystal structure of CK2alpha in complex with compound 26 分子名称: ACETATE ION, Casein kinase II subunit alpha, DIMETHYL SULFOXIDE, ... 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-22 公開日 2018-02-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.69 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5OTR	The crystal structure of CK2alpha in complex with compound 14 分子名称: ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... 著者 Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. 登録日 2017-08-22 公開日 2018-02-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.52 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5R98	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N14109a in complex with MAP kinase p38-alpha 分子名称: 2-cyano-~{N}-[4-(trifluoromethyloxy)phenyl]ethanamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.68 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R8X	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N11396a in complex with MAP kinase p38-alpha 分子名称: (2-phenoxyphenyl)methanamine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9N	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.688 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020
5R9D	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment S00888c in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-04 公開日 2020-07-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.69 Å) 主引用文献 Mining the PDB for Tractable Cases Where X-ray Crystallography Combined with Fragment Screens Can Be Used to Systematically Design Protein-Protein Inhibitors: Two Test Cases Illustrated by IL1 beta-IL1R and p38 alpha-TAB1 Complexes. J.Med.Chem., 63, 2020

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