6RT2

Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope

6RT2 の概要

• エントリーDOI: 10.2210/pdb6rt2/pdb
• 関連するPDBエントリー: 5OML
• 分子名称: Peroxin 14, (3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid, SULFATE ION, ... (5 entities in total)
• 機能のキーワード: peroxisomal translocation, ppi inhibition, protein-inhibitor complex, signaling protein
• 由来する生物種: Trypanosoma brucei brucei
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 34023.09

構造登録者

Napolitano, V.,Ratkova, E.L.,Dawidowski, M.,Dubin, G.,Fino, R.,Popowicz, G.,Sattler, M.,Tetko, I.V. (登録日: 2019-05-22, 公開日: 2020-04-08, 最終更新日: 2024-01-24)

主引用文献

Ratkova, E.L.,Dawidowski, M.,Napolitano, V.,Dubin, G.,Fino, R.,Ostertag, M.S.,Sattler, M.,Popowicz, G.,Tetko, I.V.
Water envelope has a critical impact on the design of protein-protein interaction inhibitors.
Chem.Commun.(Camb.), 56:4360-4363, 2020

PubMed Abstract: We show that a water envelope network plays a critical role in protein-protein interactions (PPI). The potency of a PPI inhibitor is modulated by orders of magnitude on manipulation of the solvent envelope alone. The structure-activity relationship of PEX14 inhibitors was analyzed as an example using in silico and X-ray data.

PubMed: 32195483
DOI: 10.1039/c9cc07714f

実験手法

X-RAY DIFFRACTION (1.3 Å)