2H4G

Crystal structure of PTP1B with monocyclic thiophene inhibitor

2H4G の概要

• エントリーDOI: 10.2210/pdb2h4g/pdb
• 関連するPDBエントリー: 2AZR 2B07 2H4K
• 分子名称: Tyrosine-protein phosphatase non-receptor type 1, 4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID (3 entities in total)
• 機能のキーワード: protein-drug complex, hydrolase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Endoplasmic reticulum membrane; Peripheral membrane protein; Cytoplasmic side: P18031
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35206.90

構造登録者

Xu, W.,Wan, Z.-K. (登録日: 2006-05-24, 公開日: 2006-08-29, 最終更新日: 2024-02-14)

主引用文献

Wan, Z.K.,Lee, J.,Xu, W.,Erbe, D.V.,Joseph-McCarthy, D.,Follows, B.C.,Zhang, Y.L.
Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48.
Bioorg.Med.Chem.Lett., 16:4941-4945, 2006

PubMed Abstract: A series of monocyclic thiophenes was designed and synthesized as PTP1B inhibitors. Guided by X-ray co-crystal structural information and computational modeling, rational design led to key interactions with Asp48 and improved inhibitory potency against PTP1B.

PubMed: 16806920
DOI: 10.1016/j.bmcl.2006.06.051

実験手法

X-RAY DIFFRACTION (2.5 Å)