Cryo-EM structure of Human NLRP3 complex with compound 1
Resolution: 2.9 Å
EM Method: Single-particle
Fitted PDBs: 9mgy
Q-score: 0.457
Mammoliti O, Carbajo R, Perez-Benito L, Yu X, Prieri MLC, Bontempi L, Embrechts S, Paesmans I, Bassi M, Bhattacharya A, Canellas S, De Hoog S, Demin S, Gijsen HJM, Hache G, Jacobs T, Jerhaoui S, Leenaerts J, Lutter FH, Mahieu M, Matico R, Miller R, Oehlrich D, Perrier M, Ryabchuk P, Schepens W, Sharma S, Somers M, Suarez J, Surkyn M, Van Opdenbosch N, Verhulst T, Bottelbergs A
J Med Chem (2025) [ Pubmed: 39932543 DOI: doi:10.1021/acs.jmedchem.4c03108 ]
- Water (18 Da, Ligand)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Nacht, lrr and pyd domains-containing protein 3 (118 kDa, Protein from Homo sapiens)
- (2m)-2-(6-{[(3r)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol (352 Da, Ligand)
- Nlrp3 hexamer (Complex from Homo sapiens)
Human NLRP3 complex with compound 2 in the closed hexamer
Resolution: 3.93 Å
EM Method: Single-particle
Fitted PDBs: 9mie
Q-score: 0.356
Mammoliti O, Carbajo R, Perez-Benito L, Yu X, Prieri MLC, Bontempi L, Embrechts S, Paesmans I, Bassi M, Bhattacharya A, Canellas S, De Hoog S, Demin S, Gijsen HJM, Hache G, Jacobs T, Jerhaoui S, Leenaerts J, Lutter FH, Mahieu M, Matico R, Miller R, Oehlrich D, Perrier M, Ryabchuk P, Schepens W, Sharma S, Somers M, Suarez J, Surkyn M, Van Opdenbosch N, Verhulst T, Bottelbergs A
J Med Chem (2025) [ Pubmed: 39932543 DOI: doi:10.1021/acs.jmedchem.4c03108 ]
- (2p)-2-(4-{[(3r)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5h-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol (392 Da, Ligand)
- Human nlrp3 complex with compound 2 (Complex from Homo sapiens)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Nacht, lrr and pyd domains-containing protein 3 (118 kDa, Protein from Homo sapiens)
Cryo-EM structure of Human NLRP3 complex with compound 3
Resolution: 3.6 Å
EM Method: Single-particle
Fitted PDBs: 9mig
Q-score: 0.416
Mammoliti O, Carbajo R, Perez-Benito L, Yu X, Prieri MLC, Bontempi L, Embrechts S, Paesmans I, Bassi M, Bhattacharya A, Canellas S, De Hoog S, Demin S, Gijsen HJM, Hache G, Jacobs T, Jerhaoui S, Leenaerts J, Lutter FH, Mahieu M, Matico R, Miller R, Oehlrich D, Perrier M, Ryabchuk P, Schepens W, Sharma S, Somers M, Suarez J, Surkyn M, Van Opdenbosch N, Verhulst T, Bottelbergs A
J Med Chem (2025) [ Pubmed: 39932543 DOI: doi:10.1021/acs.jmedchem.4c03108 ]
- Nacht, lrr and pyd domains-containing protein 3 (118 kDa, Protein from Homo sapiens)
- Adenosine-5'-triphosphate (507 Da, Ligand)
- Nlrp3 hexamer (Complex from Homo sapiens)
- (2p)-2-(4-{[(3r)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol (406 Da, Ligand)