7ONS

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

Summary for 7ONS

• Entry DOI: 10.2210/pdb7ons/pdb
• Related: 7ONR 7ONT
• Descriptor: 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)
• Functional Keywords: parp inhibitor, selectivity, structure-based drug design, synthetic lethal therapy, oncology, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 79837.13

Authors

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. (deposition date: 2021-05-25, release date: 2021-09-15, Last modification date: 2024-05-01)

• Primary citation: 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

Experimental method

X-RAY DIFFRACTION (1.97 Å)