タイトル | Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers. |
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ジャーナル・号・ページ | Acs Med. Chem. Lett., Vol. 11, Page 1573-1580, Year 2020 |
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掲載日 | 2015年12月2日 (構造データの登録日) |
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著者 | Dolbois, A. / Batiste, L. / Wiedmer, L. / Dong, J. / Brutsch, M. / Huang, D. / Deerain, N.M. / Spiliotopoulos, D. / Cheng-Sanchez, I. / Laul, E. ...Dolbois, A. / Batiste, L. / Wiedmer, L. / Dong, J. / Brutsch, M. / Huang, D. / Deerain, N.M. / Spiliotopoulos, D. / Cheng-Sanchez, I. / Laul, E. / Nevado, C. / Sledz, P. / Caflisch, A. |
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リンク | Acs Med. Chem. Lett. / PubMed:32832026 |
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手法 | X線回折 |
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解像度 | 1.5 - 2.4 Å |
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構造データ | PDB-5f36: Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-6epj: The ATAD2 bromodomain in complex with compound 6 手法: X-RAY DIFFRACTION / 解像度: 1.652 Å PDB-6ept: The ATAD2 bromodomain in complex with compound 12 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-6epu: The ATAD2 bromodomain in complex with compound 2 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-6epv: The ATAD2 bromodomain in complex with compound 5 手法: X-RAY DIFFRACTION / 解像度: 1.793 Å PDB-6epx: The ATAD2 bromodomain in complex with compound 3 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å PDB-6hi3: The ATAD2 bromodomain in complex with compound 4 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-6hi4: The ATAD2 bromodomain in complex with compound 7 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-6hi5: The ATAD2 bromodomain in complex with compound 8 手法: X-RAY DIFFRACTION / 解像度: 1.59 Å PDB-6hi6: The ATAD2 bromodomain in complex with compound 9 手法: X-RAY DIFFRACTION / 解像度: 1.64 Å PDB-6hi7: The ATAD2 bromodomain in complex with compound 10 手法: X-RAY DIFFRACTION / 解像度: 1.743 Å PDB-6hi8: The ATAD2 bromodomain in complex with compound 11 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-6hia: The ATAD2 bromodomain in complex with compound 13 手法: X-RAY DIFFRACTION / 解像度: 1.897 Å PDB-6hib: The ATAD2 bromodomain in complex with compound 14 手法: X-RAY DIFFRACTION / 解像度: 2.029 Å PDB-6hic: The ATAD2 bromodomain in complex with compound 15 手法: X-RAY DIFFRACTION / 解像度: 1.768 Å PDB-6hid: The ATAD2 bromodomain in complex with compound 16 手法: X-RAY DIFFRACTION / 解像度: 1.768 Å PDB-6hie: The ATAD2 bromodomain in complex with compound 17 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å |
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化合物 | ChemComp-5UE: [(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
ChemComp-BOH: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide
ChemComp-G1E: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChemComp-BQQ: (2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChemComp-BQH: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
ChemComp-BQT: (2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide
ChemComp-BQW: (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
ChemComp-G7B: 2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide
ChemComp-G5W: (2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
ChemComp-G6E: (2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide
ChemComp-G5Z: (2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
ChemComp-G6B: (2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide
ChemComp-G6W: 2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide
ChemComp-G7N: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
ChemComp-G6Z: 1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
ChemComp-G7H: (2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChemComp-G7E: ~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
ChemComp-G7Q: (2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
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由来 | - homo sapiens (ヒト)
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キーワード | TRANSFERASE / HYDROLASE INHIBITOR Complex / CYTOSOLIC PROTEIN / Bromodomain / ATAD2 / inhibitor / complex |
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