タイトル | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition. |
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ジャーナル・号・ページ | Chem Sci, Vol. 9, Page 2452-2468, Year 2018 |
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掲載日 | 2017年5月23日 (構造データの登録日) |
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著者 | Runcie, A.C. / Zengerle, M. / Chan, K.H. / Testa, A. / van Beurden, L. / Baud, M.G.J. / Epemolu, O. / Ellis, L.C.J. / Read, K.D. / Coulthard, V. ...Runcie, A.C. / Zengerle, M. / Chan, K.H. / Testa, A. / van Beurden, L. / Baud, M.G.J. / Epemolu, O. / Ellis, L.C.J. / Read, K.D. / Coulthard, V. / Brien, A. / Ciulli, A. |
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リンク | Chem Sci / PubMed:29732121 |
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手法 | X線回折 |
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解像度 | 1.2 - 2.4 Å |
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構造データ | PDB-5o38: Human Brd2(BD2) mutant in free form 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-5o39: Human Brd2(BD2) mutant in complex with ME 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-5o3a: Human Brd2(BD2) mutant in complex with ET 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5o3b: Human Brd2(BD2) mutant in complex with AL 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5o3c: Human Brd2(BD2) mutant in complex with 9-Me 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-5o3d: Human Brd2(BD2) mutant in complex with 9-ET 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-5o3e: Human Brd2(BD2) mutant in complex with Me-Am1 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-5o3f: Human Brd2(BD2) mutant in complex with ET-Am1 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-5o3g: Human Brd2(BD2) mutant in complex with AL-Am1 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-5o3h: Human Brd2(BD2) mutant in complex with 9-ME-Am1 手法: X-RAY DIFFRACTION / 解像度: 1.4 Å PDB-5o3i: Human Brd2(BD2) mutant in complex with AL-tBu 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å |
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化合物 | ChemComp-9JB: 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol
ChemComp-31O: methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
ChemComp-31P: methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
ChemComp-9HZ: methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
ChemComp-9J2: methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
ChemComp-9J5: methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
ChemComp-9HW: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
ChemComp-9HT: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide
ChemComp-9J8: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide
ChemComp-9HQ: (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
ChemComp-9HN: ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
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由来 | - homo sapiens (ヒト)
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キーワード | TRANSCRIPTION / The Bromodomain and Extra-Terminal Domain (BET) Family Chromatin binding protein |
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