PDB: 5653 件ウェブページステータス検索Chemie searchBIRD

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5R96	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment KCL095 in complex with MAP kinase p38-alpha 分子名称: 3-(4-chlorophenyl)imidazole-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 (1.767 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
5R9O	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N06122b in complex with MAP kinase p38-alpha 分子名称: 3-(pyridin-2-yloxy)aniline, 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 (1.6 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
5RA0	PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13421a in complex with MAP kinase p38-alpha 分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, 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 (1.91 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
6EGC	Single-chain version of 2L4HC2_23 (PDB 5J0K) 分子名称: SC_2L4HC2_23 著者 Bick, M.J, Chen, Z, DiMaio, F. 登録日 2018-08-19 公開日 2019-05-29 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 Self-Assembling 2D Arrays with de Novo Protein Building Blocks. J.Am.Chem.Soc., 141, 2019
7OZD	FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 34. 分子名称: 1,2-ETHANEDIOL, Fibroblast growth factor receptor 1, N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide, ... 著者 Trinh, C.H, Turner, L.D, Fishwick, C.W.G. 登録日 2021-06-27 公開日 2021-12-01 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
7OZB	FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38. 分子名称: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ... 著者 Trinh, C.H, Turner, L.D, Fishwick, C.W.G. 登録日 2021-06-27 公開日 2021-12-01 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
7OZF	FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 19. 分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Fibroblast growth factor receptor 1, ... 著者 Trinh, C.H, Turner, L.D, Fishwick, C.W.G. 登録日 2021-06-28 公開日 2021-12-01 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
7OZY	FGFR2 kinase domain (residues 461-763) in complex with 38. 分子名称: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 2, ... 著者 Trinh, C.H, Turner, L.D, Fishwick, C.W.G. 登録日 2021-06-29 公開日 2021-12-01 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.28 Å) 主引用文献 From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor. J.Med.Chem., 65, 2022
7RWV	Crystal structure of a metal-free RIDC1 variant 分子名称: HEME C, Soluble cytochrome b562 著者 Kakkis, A, Golub, E. 登録日 2021-08-20 公開日 2022-06-29 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Redox- and metal-directed structural diversification in designed metalloprotein assemblies. Chem.Commun.(Camb.), 58, 2022
7RWX	Crystal structure of a Zn-bound RIDC1 variant in the presence of reductant 分子名称: CALCIUM ION, HEME C, Soluble cytochrome b562, ... 著者 Kakkis, A, Golub, E. 登録日 2021-08-20 公開日 2022-06-29 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Redox- and metal-directed structural diversification in designed metalloprotein assemblies. Chem.Commun.(Camb.), 58, 2022
7RWW	Crystal structure of a Zn-bound RIDC1 variant 分子名称: (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... 著者 Kakkis, A, Golub, E. 登録日 2021-08-20 公開日 2022-06-29 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Redox- and metal-directed structural diversification in designed metalloprotein assemblies. Chem.Commun.(Camb.), 58, 2022
7RWU	Crystal structure of Ni-bound RIDC1 variant in the presence of reductant 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, HEME C, ... 著者 Kakkis, A, Golub, E. 登録日 2021-08-20 公開日 2022-06-29 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Redox- and metal-directed structural diversification in designed metalloprotein assemblies. Chem.Commun.(Camb.), 58, 2022
7RWY	Crystal structure of a Fe-bound RIDC1 variant in the presence of reductant 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE (III) ION, HEME C, ... 著者 Kakkis, A, Golub, E. 登録日 2021-08-20 公開日 2022-06-29 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Redox- and metal-directed structural diversification in designed metalloprotein assemblies. Chem.Commun.(Camb.), 58, 2022
4KVT	Crystal structure of a 6-helix coiled coil CC-Hex-L24C 分子名称: 6-helix coiled coil CC-Hex-L24C peptide 著者 Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. 登録日 2013-05-23 公開日 2013-08-21 最終更新日 2013-09-11 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
4KVV	Crystal structure of an alkylated Cys mutant of CC-Hex 分子名称: 6-HELIX COILED COIL CC-HEX-L24C PEPTIDE with an alkylated Cys mutation 著者 Burton, A.J, Agnew, C, Brady, R.L, Woolfson, D.N. 登録日 2013-05-23 公開日 2013-08-21 最終更新日 2013-09-11 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Accessibility, Reactivity, and Selectivity of Side Chains within a Channel of de Novo Peptide Assembly. J.Am.Chem.Soc., 135, 2013
6YPI	Structure of the engineered metallo-Diels-Alderase DA7 W16G,K58Q,L77R,T78R 分子名称: 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE, BENZOIC ACID, DA7 W16G,K58Q,L77R,T78R, ... 著者 Basler, S, Mori, T, Hilvert, D. 登録日 2020-04-16 公開日 2021-04-28 最終更新日 2024-06-19 実験手法 X-RAY DIFFRACTION (1.479 Å) 主引用文献 Efficient Lewis acid catalysis of an abiological reaction in a de novo protein scaffold. Nat.Chem., 13, 2021
6FL5	Structure of human SHMT1-H135N-R137A-E168N mutant at 3.6 Ang. resolution 分子名称: CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, Serine hydroxymethyltransferase, ... 著者 Giardina, G, Cutruzzola, F, Lucchi, R. 登録日 2018-01-25 公開日 2018-10-10 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (3.6 Å) 主引用文献 The catalytic activity of serine hydroxymethyltransferase is essential for de novo nuclear dTMP synthesis in lung cancer cells. FEBS J., 285, 2018
5R87	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z44592329 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-phenyl-N'-pyridin-3-ylurea, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 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
5R8L	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1891773393 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, N-{4-[(1S)-1-aminoethyl]phenyl}cyclopropanecarboxamide, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.56 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
5R8D	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1745658474 in complex with INTERLEUKIN-1 BETA 分子名称: 2-(trifluoromethyl)pyrimidine-5-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 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
5R8J	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z355728146 in complex with INTERLEUKIN-1 BETA 分子名称: 2-[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-~{N}-ethyl-ethanamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.62 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
5R8F	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z2377835233 in complex with INTERLEUKIN-1 BETA 分子名称: 1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.41 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
5R8A	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1492796719 in complex with INTERLEUKIN-1 BETA 分子名称: Interleukin-1 beta, SULFATE ION, ~{N}-[(3~{R})-1,2,3,4-tetrahydroquinolin-3-yl]ethanamide 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.47 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
5R8O	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z1881545321 in complex with INTERLEUKIN-1 BETA 分子名称: 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.42 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
5R89	PanDDA analysis group deposition INTERLEUKIN-1 BETA -- Fragment Z217038356 in complex with INTERLEUKIN-1 BETA 分子名称: 1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone, Interleukin-1 beta, SULFATE ION 著者 De Nicola, G.F, Nichols, C.E. 登録日 2020-03-03 公開日 2020-04-22 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (1.65 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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