8PF4

Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)(4-fluorophenyl)carbamoyl)-1-methyl-1-(3-phenylpropyl)piperazin-1-ium

8PF4 の概要

• エントリーDOI: 10.2210/pdb8pf4/pdb
• 関連するPDBエントリー: 8PF3
• 分子名称: Trypanothione reductase, FLAVIN-ADENINE DINUCLEOTIDE, ~{N}-(4-fluorophenyl)-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-methyl-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, ... (7 entities in total)
• 機能のキーワード: oxidoreductase activity, nucleotide binding, flavoenzyme, inhibitor binding, oxidoreductase
• 由来する生物種: Trypanosoma brucei
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 223519.78

構造登録者

Exertier, C.,Ilari, A.,Fiorillo, A.,Antonelli, L. (登録日: 2023-06-15, 公開日: 2024-04-03)

• 主引用文献: Exertier, C.,Salerno, A.,Antonelli, L.,Fiorillo, A.,Ocello, R.,Seghetti, F.,Caciolla, J.,Uliassi, E.,Masetti, M.,Fiorentino, E.,Orsini, S.,Di Muccio, T.,Ilari, A.,Bolognesi, M.L.; Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.; J.Med.Chem., 67:402-419, 2024; PubMed: 38164929; DOI: 10.1021/acs.jmedchem.3c01439

実験手法

X-RAY DIFFRACTION (1.84 Å)