2B07

Crystal structure of PTP1B with Tricyclic Thiophene inhibitor.

2B07 の概要

• エントリーDOI: 10.2210/pdb2b07/pdb
• 関連するPDBエントリー: 2AZR
• 分子名称: Tyrosine-protein phosphatase, non-receptor type 1, 6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID (3 entities in total)
• 機能のキーワード: protein tyrosine phosphatase, hydrolyase, tricyclic thiophenes, 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: 35394.38

構造登録者

Moretto, A.F.,Kirincich, S.J.,Xu, W.X.,Smith, M.J.,Wan, Z.K.,Wilson, D.P.,Follows, B.C.,Binnun, E.,Joseph-McCarthy, D.,Foreman, K.,Erbe, D.V.,Zhang, Y.L.,Tam, S.K.,Tam, S.Y.,Lee, J. (登録日: 2005-09-13, 公開日: 2005-12-06, 最終更新日: 2024-02-14)

主引用文献

Moretto, A.F.,Kirincich, S.J.,Xu, W.X.,Smith, M.J.,Wan, Z.K.,Wilson, D.P.,Follows, B.C.,Binnun, E.,Joseph-McCarthy, D.,Foreman, K.,Erbe, D.V.,Zhang, Y.L.,Tam, S.K.,Tam, S.Y.,Lee, J.
Bicyclic and tricyclic thiophenes as protein tyrosine phosphatase 1B inhibitors.
Bioorg.Med.Chem., 14:2162-2177, 2006

PubMed Abstract: A novel pyridothiophene inhibitor of PTP1B was discovered by rational screening of phosphotyrosine mimics at high micromolar concentrations. The potency of this lead compound has been improved significantly by medicinal chemistry guided by X-ray crystallography and molecular modeling. Excellent consistency has been observed between structure-activity relationships and structural information from PTP1B-inhibitor complexes.

PubMed: 16303309
DOI: 10.1016/j.bmc.2005.11.005

実験手法

X-RAY DIFFRACTION (2.1 Å)