9MGY
 
 | | Cryo-EM structure of Human NLRP3 complex with compound 1 | | Descriptor: | (2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | | Authors: | Mammoliti, O, Carbajo, R.J, Perez-Benito, L, Yu, X, Prieri, M.L.C, Bontempi, L, Embrechts, S, Paesmans, I, Bassi, M, Bhattacharya, A, Roman, S.C, Hoog, S.D, Demin, S, Gijsen, H.J.M, Hache, G, Jacobs, T, Jerhaoui, S, Leenaerts, J, Lutter, F.H, Matico, R, Oehlrich, D, Perrier, M, Ryabchuk, P, Schepens, W, Sharma, S, Somers, M, Suarez, J, Surkyn, M, Opdenbosch, N.V, Verhulst, T, Bottelbergs, A. | | Deposit date: | 2024-12-11 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Bicyclic NLRP3 Inhibitors with Peripheral and Central In Vivo Activity.
J.Med.Chem., 68, 2025
|
|
9MIG
 | | Cryo-EM structure of Human NLRP3 complex with compound 3 | | Descriptor: | (2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-5,6,7,8-tetrahydrophthalazin-1-yl)-5-(trifluoromethyl)phenol, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | | Authors: | Mammoliti, O, Carbajo, R.J, Perez-Benito, L, Yu, X, Prieri, M.L.C, Bontempi, L, Embrechts, S, Paesmans, I, Bassi, M, Bhattacharya, A, Roman, S.C, Hoog, S.D, Demin, S, Gijsen, H.J.M, Hache, G, Jacobs, T, Jerhaoui, S, Leenaerts, J, Lutter, F.H, Matico, R, Oehlrich, D, Perrier, M, Ryabchuk, P, Schepens, W, Sharma, S, Somers, M, Suarez, J, Surkyn, M, Opdenbosch, N.V, Verhulst, T, Bottelbergs, A. | | Deposit date: | 2024-12-12 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Bicyclic NLRP3 Inhibitors with Peripheral and Central In Vivo Activity.
J.Med.Chem., 68, 2025
|
|
9DH3
 | | Cryo-EM structure of NLRP3 complex with Compound C | | Descriptor: | 2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Matico, R, Grauwen, K, Van Gool, M, Muratore, E.M, Yu, X, Abdiaj, I, Adhikary, S, Adriaensen, I, Aranzazu, G.M, Alcazar, J, Bassi, M, Brisse, E, Canellas, S, Chaudhuri, S, Chauhan, D, Delgado, F, Dieguez-Vazquez, A, Du Jardin, M, Eastham, V, Finley, M, Jacobs, T, Keustermans, K, Kuhn, R, Llaveria, J, Leenaerts, J, Linares, M.L, Martin, M.L, Martinez, C, Miller, R, Munoz, F.M, Nooyens, A, Perez, L.B, Perrier, M, Pietrak, B, Serre, J, Sharma, S, Somers, M, Suarez, J, Tresadern, G, Trabanco, A.A, Van den Bulck, D, Van Hauwermeiren, F, Varghese, T, Vega, J.A, Youssef, S.A, Edwards, M.J, Oehlrich, D, Van Opdenbosch, N. | | Deposit date: | 2024-09-03 | | Release date: | 2024-12-25 | | Last modified: | 2025-01-22 | | Method: | ELECTRON MICROSCOPY (3.76 Å) | | Cite: | Navigating from cellular phenotypic screen to clinical candidate: selective targeting of the NLRP3 inflammasome.
Embo Mol Med, 17, 2025
|
|
9MIE
 | | Human NLRP3 complex with compound 2 in the closed hexamer | | Descriptor: | (2P)-2-(4-{[(3R)-1-methylpiperidin-3-yl]amino}-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl)-5-(trifluoromethyl)phenol, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... | | Authors: | Mammoliti, O, Carbajo, R.J, Perez-Benito, L, Yu, X. | | Deposit date: | 2024-12-12 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-12 | | Method: | ELECTRON MICROSCOPY (3.93 Å) | | Cite: | Discovery of Potent and Brain-Penetrant Bicyclic NLRP3 Inhibitors with Peripheral and Central In Vivo Activity.
J.Med.Chem., 68, 2025
|
|
4OTI
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Tofacitinib | | Descriptor: | 3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile, Serine/threonine-protein kinase N1 | | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | Deposit date: | 2014-02-13 | | Release date: | 2014-08-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
|
|
4OTG
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Lestaurtinib | | Descriptor: | Lestaurtinib, Serine/threonine-protein kinase N1 | | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | Deposit date: | 2014-02-13 | | Release date: | 2014-08-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
|
|
4OTH
 | | Crystal Structure of PRK1 Catalytic Domain in Complex with Ro-31-8220 | | Descriptor: | BISINDOLYLMALEIMIDE IX, Serine/threonine-protein kinase N1 | | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | Deposit date: | 2014-02-13 | | Release date: | 2014-08-27 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
|
|
4OTD
 | | Crystal Structure of PRK1 Catalytic Domain | | Descriptor: | Serine/threonine-protein kinase N1 | | Authors: | Chamberlain, P.P, Delker, S, Pagarigan, B, Mahmoudi, A, Jackson, P, Abbassian, M, Muir, J, Raheja, N, Cathers, B. | | Deposit date: | 2014-02-13 | | Release date: | 2014-08-27 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structures of PRK1 in Complex with the Clinical Compounds Lestaurtinib and Tofacitinib Reveal Ligand Induced Conformational Changes.
Plos One, 9, 2014
|
|
