8BK3

Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with diepoxide ketone 1

8BK3 の概要

• エントリーDOI: 10.2210/pdb8bk3/pdb
• 分子名称: L,D-transpeptidase 2, 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone, NITRATE ION, ... (7 entities in total)
• 機能のキーワード: l, d-transpeptidase, ldtmt2, inhibitor, covalent, antimicrobial protein
• 由来する生物種: Mycobacterium tuberculosis
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 76738.92

構造登録者

de Munnik, M.,Schofield, C.J. (登録日: 2022-11-08, 公開日: 2023-11-22, 最終更新日: 2024-10-16)

主引用文献

de Munnik, M.,Lithgow, J.,Brewitz, L.,Christensen, K.E.,Bates, R.H.,Rodriguez-Miquel, B.,Schofield, C.J.
alpha beta , alpha ' beta '-Diepoxyketones are mechanism-based inhibitors of nucleophilic cysteine enzymes.
Chem.Commun.(Camb.), 59:12859-12862, 2023

PubMed Abstract: Epoxides are an established class of electrophilic alkylating agents that react with nucleophilic protein residues. We report αβ,α'β'-diepoxyketones (DEKs) as a new type of mechanism-based inhibitors of nucleophilic cysteine enzymes. Studies with the L,D-transpeptidase Ldt from and the main protease from SARS-CoV-2 (M) reveal that following epoxide ring opening by a nucleophilic cysteine, further reactions can occur, leading to irreversible alkylation.

PubMed: 37815791
DOI: 10.1039/d3cc02932h

実験手法

X-RAY DIFFRACTION (2.15 Å)