8RI2

Crystal structure of NLRP3 in complex with inhibitor NP3-562

This is a non-PDB format compatible entry.

Summary for 8RI2

• Entry DOI: 10.2210/pdb8ri2/pdb
• Descriptor: NACHT, LRR and PYD domains-containing protein 3, 2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide, ADENOSINE-5'-DIPHOSPHATE, ... (4 entities in total)
• Functional Keywords: inflammasome, inhibitor, nlrp3, nalp3, immune system
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 65021.45

Authors

Dekker, C. (deposition date: 2023-12-18, release date: 2024-01-17, Last modification date: 2024-02-07)

• Primary citation: Velcicky, J.,Janser, P.,Gommermann, N.,Brenneisen, S.,Ilic, S.,Vangrevelinghe, E.,Stiefl, N.,Boettcher, A.,Arnold, C.,Malinverni, C.,Dawson, J.,Murgasova, R.,Desrayaud, S.,Beltz, K.,Hinniger, A.,Dekker, C.,Farady, C.J.,Mackay, A.; Discovery of Potent, Orally Bioavailable, Tricyclic NLRP3 Inhibitors.; J.Med.Chem., 67:1544-1562, 2024; PubMed: 38175811; DOI: 10.1021/acs.jmedchem.3c02098

Experimental method

X-RAY DIFFRACTION (2.8 Å)