8QN0

Soluble epoxide hydrolase in complex with RK3

8QN0 の概要

• エントリーDOI: 10.2210/pdb8qn0/pdb
• 関連するPDBエントリー: 8QMZ
• 分子名称: Bifunctional epoxide hydrolase 2, (3~{a}~{R},6~{a}~{S})-~{N}-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)sulfonyl-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-2-carboxamide, 1,2-ETHANEDIOL, ... (4 entities in total)
• 機能のキーワード: complex, structural genomics, structural genomics consortium, sgc, hydrolase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 85211.37

構造登録者

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) (登録日: 2023-09-25, 公開日: 2024-02-14)

主引用文献

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

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: 38301027
DOI: 10.1126/science.adm8095

実験手法

X-RAY DIFFRACTION (1.49 Å)