6Y85
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6Y82
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6Y81
| Fragment KCL_1088 in complex with MAP kinase p38-alpha | 分子名称: | (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide, 1,2-ETHANEDIOL, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-03 | 公開日 | 2020-03-11 | 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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6Y80
| Fragment KCL_916 in complex with MAP kinase p38-alpha | 分子名称: | 1-(2-adamantylmethyl)-3-ethyl-guanidine, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-02 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.24 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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6Y7Z
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6Y7Y
| Fragments KCL_771 and KCL_802 in complex with MAP kinase p38-alpha | 分子名称: | (2-azanyl-2-adamantyl)methanol, 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 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-02 | 公開日 | 2020-03-11 | 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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6Y7X
| Fragment KCL_771 in complex with MAP kinase p38-alpha | 分子名称: | (2-azanyl-2-adamantyl)methanol, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-02 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.45 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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6Y7W
| Fragment KCL_1337 in complex with MAP kinase p38-alpha | 分子名称: | (2~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-4-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonyl-2-methyl-morpholine-2-carboxamide, 4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE, CALCIUM ION, ... | 著者 | De Nicola, G.F, Nichols, C.E. | 登録日 | 2020-03-02 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.39 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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6Y6V
| p38a bound with MCP-81 | 分子名称: | 5-azanyl-~{N}-[[4-[[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Schroeder, M, Roehm, S, Knapp, S, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-27 | 公開日 | 2020-03-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4X
| Crystal structure of p38 in complex with SR72 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4W
| Crystal structure of p38 in complex with SR69 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4V
| Crystal structure of p38 in complex with SR68 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4U
| Crystal structure of p38 in complex with SR65 | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6Y4T
| Crystal structure of p38 in complex with SR63. | 分子名称: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | 著者 | Chaikuad, A, Roehm, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-23 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Selective targeting of the alpha C and DFG-out pocket in p38 MAPK. Eur.J.Med.Chem., 208, 2020
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6XMX
| Cryo-EM structure of BCL6 bound to BI-3802 | 分子名称: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide, B-cell lymphoma 6 protein | 著者 | Yoon, H, Burman, S.S.R, Hunkeler, M, Nowak, R.P, Fischer, E.S. | 登録日 | 2020-07-01 | 公開日 | 2020-11-25 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Small-molecule-induced polymerization triggers degradation of BCL6. Nature, 588, 2020
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6X6C
| Cryo-EM structure of NLRP1-DPP9-VbP complex | 分子名称: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1, ... | 著者 | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | 登録日 | 2020-05-27 | 公開日 | 2021-03-10 | 最終更新日 | 2021-05-12 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation. Nature, 592, 2021
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6X6A
| Cryo-EM structure of NLRP1-DPP9 complex | 分子名称: | Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1 | 著者 | Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H. | 登録日 | 2020-05-27 | 公開日 | 2021-03-10 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | 主引用文献 | DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation. Nature, 592, 2021
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6X63
| Atomic-Resolution Structure of HIV-1 Capsid Tubes by Magic Angle Spinning NMR | 分子名称: | HIV-1 capsid protein | 著者 | Lu, M, Russell, R.W, Bryer, A, Quinn, C.M, Hou, G, Zhang, H, Schwieters, C.D, Perilla, J.R, Gronenborn, A.M, Polenova, T. | 登録日 | 2020-05-27 | 公開日 | 2020-09-02 | 最終更新日 | 2024-05-15 | 実験手法 | SOLID-STATE NMR | 主引用文献 | Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR. Nat.Struct.Mol.Biol., 27, 2020
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6WAP
| Atomic-Resolution Structure of HIV-1 Capsid Tubes by Magic Angle Spinning NMR | 分子名称: | HIV-1 capsid protein | 著者 | Lu, M, Russell, R.W, Bryer, A, Quinn, C.M, Hou, G, Zhang, H, Schwieters, C.D, Perilla, J.R, Gronenborn, A.M, Polenova, T. | 登録日 | 2020-03-25 | 公開日 | 2020-09-02 | 最終更新日 | 2024-05-15 | 実験手法 | SOLID-STATE NMR | 主引用文献 | Atomic-resolution structure of HIV-1 capsid tubes by magic-angle spinning NMR. Nat.Struct.Mol.Biol., 27, 2020
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6VWS
| Hexamer of Helical HIV capsid by RASTR method | 分子名称: | HIV capsid protein | 著者 | Zhao, H, Iqbal, N, Asturias, F, Kvaratskhelia, M, Vanblerkom, P. | 登録日 | 2020-02-20 | 公開日 | 2020-10-21 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (6.08 Å) | 主引用文献 | Structural and mechanistic bases for a potent HIV-1 capsid inhibitor. Science, 370, 2020
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6VKV
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6V2W
| Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | 著者 | Li, K, Gonzalez Del-Pino, G, Park, E, Eck, M.J. | 登録日 | 2019-11-25 | 公開日 | 2020-12-02 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.12 Å) | 主引用文献 | Allosteric MEK inhibitors act on BRAF/MEK complexes to block MEK activation. Proc.Natl.Acad.Sci.USA, 118, 2021
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6V2F
| Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | 分子名称: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | 著者 | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | 登録日 | 2019-11-22 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Clinical targeting of HIV capsid protein with a long-acting small molecule. Nature, 584, 2020
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6UNA
| Crystal structure of inactive p38gamma | 分子名称: | GLYCEROL, Mitogen-activated protein kinase 12, SULFATE ION | 著者 | Aoto, P.C, Stanfield, R.L, Wilson, I.A, Dyson, H.J, Wright, P.E. | 登録日 | 2019-10-11 | 公開日 | 2019-12-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.554 Å) | 主引用文献 | A Dynamic Switch in Inactive p38 gamma Leads to an Excited State on the Pathway to an Active Kinase. Biochemistry, 58, 2019
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6UAN
| B-Raf:14-3-3 complex | 分子名称: | 14-3-3 zeta, Serine/threonine-protein kinase B-raf | 著者 | Kondo, Y, Ognjenovic, J, Banerjee, S, Karandur, D, Merk, A, Kulhanek, K, Wong, K, Roose, J.P, Subramaniam, S, Kuriyan, J. | 登録日 | 2019-09-11 | 公開日 | 2019-09-25 | 最終更新日 | 2019-12-18 | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | 主引用文献 | Cryo-EM structure of a dimeric B-Raf:14-3-3 complex reveals asymmetry in the active sites of B-Raf kinases. Science, 366, 2019
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