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

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5R9Z	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha 分子名称: 2-[(4-chlorophenyl)amino]benzamide, 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 (1.66 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
5R9T	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13477a in complex with MAP kinase p38-alpha 分子名称: 6-methyl-5-[(4-propan-2-ylphenyl)amino]-2~{H}-1,2,4-triazin-3-one, CHLORIDE ION, 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 (1.8 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
5RA9	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N08051b in complex with MAP kinase p38-alpha 分子名称: 4-chloranylthieno[3,2-d]pyrimidine, 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
5ORX	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: 6-[2,6-bis(chloranyl)phenoxy]pyridin-3-amine, 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 (1.88 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
5OS6	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: (6-phenoxypyridin-3-yl)methanol, 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 (2.2 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
5OSD	Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment 分子名称: 5-(4-chlorophenyl)furan-2-carbohydrazide, 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 (1.99 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
5OSM	Cdk2(F80C, C177A) with covalent adduct at C80 分子名称: Cyclin-dependent kinase 2, methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-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 (1.77 Å) 主引用文献 High-Throughput Kinetic Analysis for Target-Directed Covalent Ligand Discovery. Angew. Chem. Int. Ed. Engl., 57, 2018
5OTG	Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190 分子名称: [2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor 著者 Mueller, J.M, Heine, A, Klebe, G. 登録日 2017-08-21 公開日 2018-09-05 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 and RKp190 To be published
5OTO	The crystal structure of CK2alpha in complex with compound 30 分子名称: 2-(5-chloranyl-1~{H}-benzimidazol-2-yl)-~{N}-[[3-chloranyl-4-(2-ethylphenyl)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 2017-08-22 公開日 2018-02-28 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.51 Å) 主引用文献 Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
5R8U	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N05703b in complex with MAP kinase p38-alpha 分子名称: 3,4-dihydro-2~{H}-chromene-6-carboxamide, 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 (1.48 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
5R9B	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13866a 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 (1.657 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
5R9S	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13470a in complex with MAP kinase p38-alpha 分子名称: 5-(4-chlorophenyl)furan-2-carbohydrazide, 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 (1.7 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
5L2T	The X-ray co-crystal structure of human CDK6 and Ribociclib. 分子名称: 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Cyclin-dependent kinase 6 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 (2.37 Å) 主引用文献 Spectrum and Degree of CDK Drug Interactions Predicts Clinical Performance. Mol.Cancer Ther., 15, 2016
5L4Q	Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor) 分子名称: 1,2-ETHANEDIOL, AP2-associated protein kinase 1, ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide 著者 Sorrell, F.J, Williams, E, Fox, N, Abdul Azeez, K.R, Gileadi, O, von Delft, F, Edwards, A.M, Bountra, C, Elkins, J.M, Knapp, S. 登録日 2016-05-26 公開日 2016-06-08 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.97 Å) 主引用文献 Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity. J.Med.Chem., 2019
5LCP	Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77) 分子名称: 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, DIMETHYL SULFOXIDE, METHANOL, ... 著者 Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2016-06-22 公開日 2018-01-17 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.433 Å) 主引用文献 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with Fasudil (M77) To Be Published
5LCJ	In-Gel Activity-Based Protein Profiling of a Clickable Covalent Erk 1/2 Inhibitor 分子名称: Mitogen-activated protein kinase 1, SULFATE ION, [(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[5-chloranyl-4-[[2-(propanoylamino)phenyl]amino]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate 著者 O'Reilly, M, Wright, D. 登録日 2016-06-22 公開日 2016-07-20 最終更新日 2016-08-31 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
5LCT	Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a R-methyl-piperazine substituted Fasudil-derivative (Ligand 02) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline, METHANOL, ... 著者 Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2016-06-22 公開日 2018-01-17 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.615 Å) 主引用文献 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives To Be Published
5LCK	A Clickable Covalent ERK 1/2 Inhibitor 分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-[2-[[2-[(5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide 著者 O'Reilly, M, Wright, D. 登録日 2016-06-22 公開日 2016-07-20 最終更新日 2018-03-28 実験手法 X-RAY DIFFRACTION (1.89 Å) 主引用文献 In-gel activity-based protein profiling of a clickable covalent ERK1/2 inhibitor. Mol Biosyst, 12, 2016
5LCU	Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with a S-methyl-piperazine substituted Fasudil-derivative (Ligand 01) 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE, METHANOL, ... 著者 Wienen-Schmidt, B, Heine, A, Klebe, G. 登録日 2016-06-22 公開日 2018-01-17 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.579 Å) 主引用文献 Cocrystal structure of cAMP-dependent Protein Kinase (PKA) in complex with different Fasudil-derivatives To Be Published
5LJJ	Crystal structure of human Mps1 (TTK) in complex with Reversine 分子名称: 1,2-ETHANEDIOL, Dual specificity protein kinase TTK, N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine 著者 Hiruma, Y, Joosten, R.P, Perrakis, A. 登録日 2016-07-18 公開日 2016-10-12 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Structural basis of reversine selectivity in inhibiting Mps1 more potently than aurora B kinase. Proteins, 84, 2016
5LPY	Crystal structure of the BRI1 kinase domain (865-1160) in complex with ATP from Arabidopsis thaliana 分子名称: ADENOSINE-5'-TRIPHOSPHATE, Protein BRASSINOSTEROID INSENSITIVE 1 著者 Bojar, D, Martinez, J, Hothorn, M. 登録日 2016-08-15 公開日 2016-08-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Crystal structure of the BRI1 kinase domain (865-1160) in complex with ATP from Arabidopsis thaliana to be published
5O1V	Crystal structure of WNK3 kinase domain in a monophosphorylated apo state (A-loop swapped) 分子名称: 1,2-ETHANEDIOL, Serine/threonine-protein kinase WNK3 著者 Pinkas, D.M, Bufton, J.C, Kupinska, K, Wang, D, Fairhead, M, Kopec, J, Sethi, R, Dixon-Clarke, S.E, Chalk, R, Berridge, G, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) 登録日 2017-05-19 公開日 2017-06-28 最終更新日 2019-10-16 実験手法 X-RAY DIFFRACTION (1.723 Å) 主引用文献 Crystal structure of WNK3 kinase domain in a monophosphorylated apo state (A-loop swapped) To Be Published
5O26	Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ 分子名称: 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... 著者 Pinkas, D.M, Bufton, J.C, Newman, J.A, Kopec, J, Borkowska, O, Chalk, R, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. 登録日 2017-05-19 公開日 2017-06-28 最終更新日 2019-10-16 実験手法 X-RAY DIFFRACTION (2.379 Å) 主引用文献 Crystal structure of WNK3 kinase domain in a diphosphorylated state and in complex with AMP-PNP/Mg2+ To Be Published
5LPV	Crystal structure of the BRI1 kinase domain (865-1160) in complex with AMPPNP and Mn from Arabidopsis thaliana 分子名称: MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Protein BRASSINOSTEROID INSENSITIVE 1 著者 Bojar, D, Martinez, J, Hothorn, M. 登録日 2016-08-15 公開日 2016-08-31 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation. TO BE PUBLISHED
5LPB	Crystal structure of the BRI1 kinase domain (865-1160) in complex with ADP from Arabidopsis thaliana 分子名称: ADENOSINE-5'-DIPHOSPHATE, Protein BRASSINOSTEROID INSENSITIVE 1 著者 Bojar, D, Martinez, J, Hothorn, M. 登録日 2016-08-12 公開日 2016-08-31 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 Crystal structures of the phosphorylated BRI1 kinase domain and implications for brassinosteroid signal initiation. Plant J., 78, 2014

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