9S1O

Crystal structure of DNPH1 bound by compound 18

This is a non-PDB format compatible entry.

Summary for 9S1O

• Entry DOI: 10.2210/pdb9s1o/pdb
• Descriptor: 5-hydroxymethyl-dUMP N-hydrolase, CHLORIDE ION, 2-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid, ... (4 entities in total)
• Functional Keywords: dna damage response, inhibitor, drug discovery, cancer, hydrolase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 35333.28

Authors

Collie, G.W. (deposition date: 2025-07-18, release date: 2025-12-24)

• Primary citation: Whitehurst, B.C.,Anderson, N.A.,Argyrou, A.,Astles, P.,Barlaam, B.,Cadogan, E.B.,Carlino, L.,Collie, G.W.,Edwards, A.,Kitching, L.,Li, Y.,Milbradt, A.G.,Nikkila, J.,Northall, S.,Pahlen, S.,Patel, S.,Savory, W.,Schade, M.,Spencer, J.A.,Stead, D.,Stubbs, C.J.,Wang, A.,Wang, W.; Discovery and Characterization of Diverse Non-nucleotide Inhibitors of DNPH1 Using an Integrated Hit Finding Strategy; Acs Med.Chem.Lett., 2025; DOI: 10.1021/acsmedchemlett.5c00651

Experimental method

X-RAY DIFFRACTION (1.768 Å)