5OLB

crystal structure of autotaxin in complex with PF-8380

5OLB の概要

• エントリーDOI: 10.2210/pdb5olb/pdb
• 関連するPDBエントリー: 5OHI 5l0k
• 分子名称: Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, TRIETHYLENE GLYCOL, SULFATE ION, ... (13 entities in total)
• 機能のキーワード: phospholipase, hydrolase-hydrolase inhibitor complex, hydrolase
• 由来する生物種: Mus musculus (House Mouse)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 100944.56

構造登録者

Hoerer, S.,Lammens, A. (登録日: 2017-07-27, 公開日: 2018-01-03, 最終更新日: 2024-10-23)

主引用文献

Kuttruff, C.A.,Ferrara, M.,Bretschneider, T.,Hoerer, S.,Handschuh, S.,Nosse, B.,Romig, H.,Nicklin, P.,Roth, G.J.
Discovery of BI-2545: A Novel Autotaxin Inhibitor That Significantly Reduces LPA Levels in Vivo.
ACS Med Chem Lett, 8:1252-1257, 2017

PubMed Abstract: In an effort to find new therapeutic interventions addressing the unmet medical need of patients with idiopathic pulmonary fibrosis, we initiated a program to identify new autotaxin (ATX) inhibitors. Starting from a recently published compound (PF-8380), we identified several highly potent ATX inhibitors with improved pharmacokinetic and safety profiles. Further optimization efforts resulted in the identification of a single-digit nanomolar lead compound (BI-2545) that shows substantial lowering of LPA in vivo and is therefore considered a valuable tool for further studies.

PubMed: 29259743
DOI: 10.1021/acsmedchemlett.7b00312

実験手法

X-RAY DIFFRACTION (1.82 Å)