タイトル | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition. |
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ジャーナル・号・ページ | Nucleic Acids Res., Vol. 49, Page 2266-2288, Year 2021 |
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掲載日 | 2020年9月4日 (構造データの登録日) |
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著者 | Ogden, T.E.H. / Yang, J.C. / Schimpl, M. / Easton, L.E. / Underwood, E. / Rawlins, P.B. / McCauley, M.M. / Langelier, M.F. / Pascal, J.M. / Embrey, K.J. / Neuhaus, D. |
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リンク | Nucleic Acids Res. / PubMed:33511412 |
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手法 | X線回折 |
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解像度 | 1.593 - 2.8 Å |
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構造データ | PDB-7aaa: Crystal structure of the catalytic domain of human PARP1 (apo) 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-7aab: Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-7aac: Crystal structure of the catalytic domain of human PARP1 in complex with veliparib 手法: X-RAY DIFFRACTION / 解像度: 1.593 Å PDB-7aad: Crystal structure of the catalytic domain of human PARP1 in complex with olaparib 手法: X-RAY DIFFRACTION / 解像度: 2.21 Å |
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化合物 | ChemComp-UHB: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
ChemComp-78P: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium / ABT-888 / 抗がん剤, 阻害剤*YM
ChemComp-09L: 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one / オラパリブ / 薬剤, 阻害剤*YM
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由来 | homo sapiens (ヒト)
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キーワード | TRANSFERASE / PARP / PARylation / PARP inhibitor / substrate mimetic / inhibitor / NADH analog / EB47 / synthetic lethal |
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