9F1A
Crystal structure of human soluble epoxide hydrolase C-terminal domain in complex with a benzohomoadamantane-based urea inhibitor
This is a non-PDB format compatible entry.
Summary for 9F1A
| Entry DOI | 10.2210/pdb9f1a/pdb |
| Descriptor | Bifunctional epoxide hydrolase 2, 1-(2,3-dimethoxy-9-methyl-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-4-yl)urea (2 entities in total) |
| Functional Keywords | soluble epoxide hydrolase, inhibitor, complex, ub-bj-05, hydrolase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 2 |
| Total formula weight | 80141.86 |
| Authors | Qiu, Q.,Prischi, F.,Jora, B.,Vazquez, S.,Conte, M.R. (deposition date: 2024-04-18, release date: 2025-04-30, Last modification date: 2025-11-05) |
| Primary citation | Codony, S.,Jora, B.,Santos-Caballero, M.,Qiu, Q.,Calvo-Tusell, C.,Escriche, C.,Turcu, A.L.,Prischi, F.,Bartra, C.,Val, C.,Morisseau, C.,Perez, B.,Bertran-Mostazo, A.,Osuna, S.,Corpas, R.,Grinan-Ferre, C.,Galdeano, C.,Loza, M.I.,Pallas, M.,Sanfeliu, C.,Hammock, B.D.,Brea, J.,Feixas, F.,Conte, M.R.,Cobos, E.J.,Vazquez, S. Dimethoxybenzohomoadamantane-based soluble epoxide hydrolase inhibitors: in vivo efficacy in a murine model of chemotherapy-induced neuropathic pain. J Enzyme Inhib Med Chem, 40:2574990-2574990, 2025 Cited by PubMed Abstract: The soluble epoxide hydrolase (sEH) has recently emerged as a promising target for the treatment of several pain-related conditions. Herein, we report the design and synthesis of a peripherally restricted sEH inhibitor with high potency and good Drug Metabolism and Pharmacokinetics (DMPK) properties. Molecular dynamics and X-ray crystallography helped reveal the binding of these inhibitors to sEH. The selected compound showed a robust analgesic effect in a dose-dependent manner in a murine model of chemotherapy-induced neuropathic pain (CINP). Moreover, the compound also prevented the development of paclitaxel-induced neuropathic pain. Overall, these results suggest that peripheral inhibition of sEH might constitute a novel therapy to prevent and treat CINP. PubMed: 41128518DOI: 10.1080/14756366.2025.2574990 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.8 Å) |
Structure validation
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