3BWK

Crystal Structure of Falcipain-3 with Its inhibitor, K11017

3BWK の概要

• エントリーDOI: 10.2210/pdb3bwk/pdb
• 関連するPDBエントリー: 1AIM 1YVB 2GHU 3BPF 3BPM
• 分子名称: Cysteine protease falcipain-3, N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: falcipain, malaria, cysteine protease, hydrolase
• 由来する生物種: Plasmodium falciparum
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 112101.40

構造登録者

Kerr, I.,Lee, J.H.,Brinen, L.S. (登録日: 2008-01-09, 公開日: 2009-01-20, 最終更新日: 2024-11-20)

主引用文献

Kerr, I.D.,Lee, J.H.,Farady, C.J.,Marion, R.,Rickert, M.,Sajid, M.,Pandey, K.C.,Caffrey, C.R.,Legac, J.,Hansell, E.,McKerrow, J.H.,Craik, C.S.,Rosenthal, P.J.,Brinen, L.S.
Vinyl sulfones as antiparasitic agents and a structural basis for drug design.
J.Biol.Chem., 284:25697-25703, 2009

PubMed Abstract: Cysteine proteases of the papain superfamily are implicated in a number of cellular processes and are important virulence factors in the pathogenesis of parasitic disease. These enzymes have therefore emerged as promising targets for antiparasitic drugs. We report the crystal structures of three major parasite cysteine proteases, cruzain, falcipain-3, and the first reported structure of rhodesain, in complex with a class of potent, small molecule, cysteine protease inhibitors, the vinyl sulfones. These data, in conjunction with comparative inhibition kinetics, provide insight into the molecular mechanisms that drive cysteine protease inhibition by vinyl sulfones, the binding specificity of these important proteases and the potential of vinyl sulfones as antiparasitic drugs.

PubMed: 19620707
DOI: 10.1074/jbc.M109.014340

実験手法

X-RAY DIFFRACTION (2.42 Å)