8RIY

Human NUDT5 with ibrutinib derivative

This is a non-PDB format compatible entry.

Summary for 8RIY

• Entry DOI: 10.2210/pdb8riy/pdb
• Descriptor: ADP-sugar pyrophosphatase, 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (3 entities in total)
• Functional Keywords: nudt5, nudix, hydrolase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 47073.11

Authors

Balikci-Akil, E.,Elkins, J.M.,Huber, K.V.M. (deposition date: 2023-12-19, release date: 2024-05-01, Last modification date: 2024-05-22)

• Primary citation: Balikci, E.,Marques, A.M.C.,Bauer, L.G.,Seupel, R.,Bennett, J.,Raux, B.,Buchan, K.,Simelis, K.,Singh, U.,Rogers, C.,Ward, J.,Cheng, C.,Szommer, T.,Schutzenhofer, K.,Elkins, J.M.,Sloman, D.L.,Ahel, I.,Fedorov, O.,Brennan, P.E.,Huber, K.V.M.; Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist.; J.Med.Chem., 67:7245-7259, 2024; PubMed: 38635563; DOI: 10.1021/acs.jmedchem.4c00072

Experimental method

X-RAY DIFFRACTION (2.288 Å)