1T4U

Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin

1T4U の概要

• エントリーDOI: 10.2210/pdb1t4u/pdb
• 分子名称: Prothrombin, Hirudin IIIA, 2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER, ... (5 entities in total)
• 機能のキーワード: hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Secreted, extracellular space: P00734 P00734; Secreted: P28507
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 34830.77

構造登録者

Spurlino, J. (登録日: 2004-04-30, 公開日: 2005-03-22, 最終更新日: 2024-10-09)

主引用文献

Lu, T.,Markotan, T.,Coppo, F.,Tomczuk, B.,Crysler, C.,Eisennagel, S.,Spurlino, J.,Gremminger, L.,Soll, R.M.,Giardino, E.C.,Bone, R.
Oxyguanidines. Part 2: Discovery of a novel orally active thrombin inhibitor through structure-based drug design and parallel synthesis
BIOORG.MED.CHEM.LETT., 14:3727-3731, 2004

PubMed Abstract: Through structure-based drug design and parallel synthesis, we have discovered a novel series of nonpeptidic phenyl-based thrombin inhibitors using oxyguanidines as guanidine bioisosteres. These compounds have been found to be highly potent, highly selective, and orally bioavailable.

PubMed: 15203151
DOI: 10.1016/j.bmcl.2004.05.002

実験手法

X-RAY DIFFRACTION (2 Å)