8QMZ
Soluble epoxide hydrolase in complex with RK4
Summary for 8QMZ
| Entry DOI | 10.2210/pdb8qmz/pdb |
| Descriptor | Bifunctional epoxide hydrolase 2, (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-2-(4-methylphenyl)sulfonyl-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-5-carboxamide, 1,2-ETHANEDIOL, ... (4 entities in total) |
| Functional Keywords | complex, structural genomics, structural genomics consortium, sgc, hydrolase |
| Biological source | Homo sapiens (human) |
| Total number of polymer chains | 4 |
| Total formula weight | 170667.07 |
| Authors | Kumar, A.,Zhu, F.,Ehrler, J.M.H.,Li, F.,Empel, C.,Xu, Y.,Atodiresei, I.,Koenigs, R.M.,Proschak, E.,Knapp, S.,Structural Genomics Consortium (SGC) (deposition date: 2023-09-25, release date: 2024-02-14) |
| Primary citation | Li, F.,Zhu, W.F.,Empel, C.,Datsenko, O.,Kumar, A.,Xu, Y.,Ehrler, J.H.M.,Atodiresei, I.,Knapp, S.,Mykhailiuk, P.K.,Proschak, E.,Koenigs, R.M. Photosensitization enables Pauson-Khand-type reactions with nitrenes. Science, 383:498-503, 2024 Cited by PubMed Abstract: The Pauson-Khand reaction has in the past 50 years become one of the most common cycloaddition reactions in chemistry. Coupling two unsaturated bonds with carbon monoxide, the transformation remains limited to CO as a C building block. Herein we report analogous cycloaddition reactions with nitrenes as an N unit. The reaction of a nonconjugated diene with a nitrene precursor produces bicyclic bioisosteres of common saturated heterocycles such as piperidine, morpholine, and piperazine. Experimental and computational mechanistic studies support relaying of the diradical nature of triplet nitrene into the π-system. We showcase the reaction's utility in late-stage functionalization of drug compounds and discovery of soluble epoxide hydrolase inhibitors. PubMed: 38301027DOI: 10.1126/science.adm8095 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.47 Å) |
Structure validation
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