7ONT
PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22)
Summary for 7ONT
Entry DOI | 10.2210/pdb7ont/pdb |
Related | 7ONR 7ONS |
Descriptor | Poly [ADP-ribose] polymerase 1, 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, 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 | 79628.98 |
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.J.,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 Cited by PubMed: 34570508DOI: 10.1021/acs.jmedchem.1c01012 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.853 Å) |
Structure validation
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