8U4W

The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor.

Summary for 8U4W

• Entry DOI: 10.2210/pdb8u4w/pdb
• Descriptor: Poly [ADP-ribose] polymerase 1, processed C-terminus, (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one (3 entities in total)
• Functional Keywords: parp1, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 4
• Total formula weight: 112752.99

Authors

Marcotte, D.J. (deposition date: 2023-09-11, release date: 2024-03-27)

• Primary citation: McCarthy, K.A.,Marcotte, D.J.,Parelkar, S.,McKinnon, C.L.,Trammell, L.E.,Stangeland, E.L.,Jetson, R.R.; Discovery of Potent Isoindolinone Inhibitors That Target an Active Conformation of PARP1 Using DNA-Encoded Libraries.; Chemmedchem, :e202400093-e202400093, 2024; PubMed: 38482564; DOI: 10.1002/cmdc.202400093

Experimental method

X-RAY DIFFRACTION (3.02 Å)