6U2G
| BRAF-MEK complex with AMP-PCP bound to BRAF | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | 著者 | Liau, N.P.D, Wendorff, T, Hymowitz, S, Sudhamsu, J. | 登録日 | 2019-08-19 | 公開日 | 2019-08-28 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.886 Å) | 主引用文献 | Negative regulation of RAF kinase activity by ATP is overcome by 14-3-3-induced dimerization. Nat.Struct.Mol.Biol., 27, 2020
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6TCA
| Phosphorylated p38 and MAPKAPK2 complex with inhibitor | 分子名称: | MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14, N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide | 著者 | Sok, P, Remenyi, A. | 登録日 | 2019-11-05 | 公開日 | 2020-07-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.7 Å) | 主引用文献 | MAP Kinase-Mediated Activation of RSK1 and MK2 Substrate Kinases. Structure, 28, 2020
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6T8X
| Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide | 分子名称: | (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, 5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide, CHLORIDE ION, ... | 著者 | Beaumont, E.J, Barker, J. | 登録日 | 2019-10-25 | 公開日 | 2021-05-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | 主引用文献 | Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide To Be Published
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6SPL
| Fragment KCL615 in complex with MAP kinase p38-alpha | 分子名称: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-09-01 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.38 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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6SP9
| Fragment KCL802 in complex with MAP kinase p38-alpha | 分子名称: | 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, CALCIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-31 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.22 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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6SOV
| Fragments KCL_615 and KCL_802 in complex with MAP kinase p38-alpha | 分子名称: | (5~{S},7~{R})-3-azanyladamantan-1-ol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, 6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridine-3-sulfonamide, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-30 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.31 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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6SOU
| Fragment N13565a in complex with MAP kinase p38-alpha | 分子名称: | 2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone, CHLORIDE ION, Mitogen-activated protein kinase 14, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 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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6SOT
| Fragment N11290a in complex with MAP kinase p38-alpha | 分子名称: | 1,2-ETHANEDIOL, 1-(4-methylphenyl)pyrrolidine-2,5-dione, CHLORIDE ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.54 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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6SOI
| Fragment N13788a in complex with MAP kinase p38-alpha | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 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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6SOD
| Fragment N14056a in complex with MAP kinase p38-alpha | 分子名称: | 1-[[(3~{S})-1,4-dioxaspiro[4.5]decan-3-yl]methyl]piperidine, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.87 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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6SO4
| Fragment RZ132 in complex with MAP kinase p38-alpha | 分子名称: | (2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-29 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.51 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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6SO2
| Fragment N13460a in complex with MAP kinase p38-alpha | 分子名称: | CHLORIDE ION, MAGNESIUM ION, Mitogen-activated protein kinase 14, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-28 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 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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6SO1
| Fragment N13569a in complex with MAP kinase p38-alpha | 分子名称: | 1-(1,3-benzodioxol-5-yl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Nichols, C.E, De Nicola, G.F. | 登録日 | 2019-08-28 | 公開日 | 2019-10-02 | 最終更新日 | 2024-01-24 | 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
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6SLG
| HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | 分子名称: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | 著者 | Breed, J, Phillips, C. | 登録日 | 2019-08-19 | 公開日 | 2019-11-20 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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6SFO
| MAPK14 with bound inhibitor SR-318 | 分子名称: | 5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | 著者 | Schroeder, M, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-01 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | MAPK14 with bound inhibitor SR-318 To Be Published
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6SFK
| Crystal structure of p38 alpha in complex with compound 81 (MCP42) | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-01 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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6SFJ
| Crystal structure of p38 alpha in complex with compound 77 (MCP41) | 分子名称: | Mitogen-activated protein kinase 14, ~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-01 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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6SFI
| Crystal structure of p38 alpha in complex with compound 75 (MCP33) | 分子名称: | Mitogen-activated protein kinase 14, ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide | 著者 | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2019-08-01 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors. J.Med.Chem., 62, 2019
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6RQ4
| Inhibitor of ERK2 | 分子名称: | 6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5-(2-morpholin-4-ylethyl)thieno[2,3-c]pyrrol-4-one, Mitogen-activated protein kinase 1, SULFATE ION | 著者 | O'Reilly, M. | 登録日 | 2019-05-15 | 公開日 | 2019-12-04 | 最終更新日 | 2020-02-19 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Dual-Mechanism ERK1/2 Inhibitors Exploit a Distinct Binding Mode to Block Phosphorylation and Nuclear Accumulation of ERK1/2. Mol.Cancer Ther., 19, 2020
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6RFP
| ERK2 MAP kinase with mutations at Helix-G | 分子名称: | Mitogen-activated protein kinase 1 | 著者 | Livnah, O, Eitan-Wexler, M. | 登録日 | 2019-04-16 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop. J.Biol.Chem., 295, 2020
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6RFO
| ERK2 MAP kinase with the activation loop of p38alpha | 分子名称: | Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 1 | 著者 | Livnah, O, Eitan-Wexler, M. | 登録日 | 2019-04-15 | 公開日 | 2020-05-27 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop. J.Biol.Chem., 295, 2020
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6R6Q
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6QYX
| p38(alpha) MAP kinase with the activation loop of ERK2 | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 1,Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | 著者 | Livnah, O, Eitan-Wexler, M, Vinograd, N. | 登録日 | 2019-03-10 | 公開日 | 2020-04-01 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | The bacterial metalloprotease NleD selectively cleaves mitogen-activated protein kinases that have high flexibility in their activation loop. J.Biol.Chem., 295, 2020
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6QE1
| P38 alpha complex with AR117046 | 分子名称: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{R})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | 著者 | Brown, D.G, Hurley, C, Irving, S.L. | 登録日 | 2019-01-03 | 公開日 | 2020-01-29 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | P38 alpha complex with AR117045 and AR117046 To Be Published
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6QDZ
| P38 alpha complex with AR117045 | 分子名称: | 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, Mitogen-activated protein kinase 14 | 著者 | Brown, D.G, Hurley, C, Irving, S.L. | 登録日 | 2019-01-03 | 公開日 | 2020-01-29 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | P38 alpha complex with AR117045 To Be Published
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