7ONS

PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16)

7ONS の概要

• エントリーDOI: 10.2210/pdb7ons/pdb
• 関連するPDBエントリー: 7ONR 7ONT
• 分子名称: Poly [ADP-ribose] polymerase 1, 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: parp inhibitor, selectivity, structure-based drug design, synthetic lethal therapy, oncology, transferase
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 79837.13

構造登録者

Schimpl, M.,Balazs, A.,Barratt, D.,Bista, M.,Chuba, M.,Degorce, S.L.,Di Fruscia, P.,Embrey, K.,Ghosh, A.,Gill, S.,Gunnarsson, A.,Hande, S.,Hemsley, P.,Heightman, T.D.,Illuzzi, G.,Lane, J.,Larner, C.,Leo, E.,Madin, A.,Martin, S.,McWilliams, L.,Orme, J.,Pachl, F.,Packer, M.,Pike, A.,Staniszewska, A.D.,Talbot, V.,Underwood, E.,Varnes, G.J.,Zhang, A.,Zheng, X.,Johannes, J.W. (登録日: 2021-05-25, 公開日: 2021-09-15, 最終更新日: 2024-05-01)

• 主引用文献: Johannes, J.W.,Balazs, A.,Barratt, D.,Bista, M.,Chuba, M.D.,Cosulich, S.,Critchlow, S.E.,Degorce, S.L.,Di Fruscia, P.,Edmondson, S.D.,Embrey, K.,Fawell, S.,Ghosh, A.,Gill, S.J.,Gunnarsson, A.,Hande, S.M.,Heightman, T.D.,Hemsley, P.,Illuzzi, G.,Lane, J.,Larner, C.,Leo, E.,Liu, L.,Madin, A.,Martin, S.,McWilliams, L.,O'Connor, M.J.,Orme, J.P.,Pachl, F.,Packer, M.J.,Pei, X.,Pike, A.,Schimpl, M.,She, H.,Staniszewska, A.D.,Talbot, V.,Underwood, E.,Varnes, J.G.,Xue, L.,Yao, T.,Zhang, K.,Zhang, A.X.,Zheng, X.; Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.; J.Med.Chem., 64:14498-14512, 2021; PubMed: 34570508; DOI: 10.1021/acs.jmedchem.1c01012

実験手法

X-RAY DIFFRACTION (1.97 Å)