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: 2021-10-27)

• 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 (1.853 Å)