5MTK

Crystal structure of human Caspase-1 with (3S,6S,10aS)-N-((2S,3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-6-(isoquinoline-1-carboxamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (PGE-3935199)

5MTK の概要

• エントリーDOI: 10.2210/pdb5mtk/pdb
• 分子名称: Caspase-1, (3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, ... (4 entities in total)
• 機能のキーワード: caspase-1, nanomolar inhibitor, inflammatory diseases, sp3 hybridization, hydrolase
• 由来する生物種: Homo sapiens (Human); 詳細
• 細胞内の位置: Cytoplasm: P29466 P29466
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 30873.51

構造登録者

Brethon, A.,Chantalat, L.,Christin, O.,Clary, L.,Fournier, J.F.,Gastreich, M.,Harris, C.,Pascau, J.,Isabet, T.,Rodeschin, V.,Thoreau, E.,Roche, D. (登録日: 2017-01-09, 公開日: 2018-02-28)

• 主引用文献: Brethon, A.,Chantalat, L.,Christin, O.,Clary, L.,Fournier, J.F.,Gastreich, M.,Harris, C.,Pascau, J.,Isabet, T.,Rodeschin, V.,Thoreau, E.,Roche, D.; Playing against the odds: scaffold hopping from 3D-fragments; To Be Published,

実験手法

X-RAY DIFFRACTION (2.53 Å)