1TX8

Bovine Trypsin complexed with AMSO

1TX8 の概要

• エントリーDOI: 10.2210/pdb1tx8/pdb
• 関連するPDBエントリー: 1TX7
• 分子名称: Trypsinogen, CALCIUM ION, 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE, ... (4 entities in total)
• 機能のキーワード: trypsin, hydrolase
• 由来する生物種: Bos taurus (cattle)
• 細胞内の位置: Secreted, extracellular space: P00760
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 23562.61

構造登録者

Mesecar, A.D. (登録日: 2004-07-02, 公開日: 2005-10-18, 最終更新日: 2023-08-23)

主引用文献

Rumthao, S.,Lee, O.,Sheng, Q.,Fu, W.,Mulhearn, D.C.,Crich, D.,Mesecar, A.D.,Johnson, M.E.
Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa
Bioorg.Med.Chem.Lett., 14:5165-5170, 2004

PubMed Abstract: We have designed, synthesized, and evaluated the factor Xa inhibitory activities of p-amidinophenyl-sulfones, amines, and alcohols intended to take advantage of the polarity and hydrogen-bonding potential of the oxyanion hole region of the S1 specificity pocket. We demonstrate that placement of an anionic group within the oxyanion hole region of the catalytic site substantially enhances activity, with small flexible groups favored over bulkier ones. Ab initio pKa calculations suggest that the hydroxyl substituent frequently used for benzamidine moieties may be ionized to form an anionic group, consistent with the general trend. One nonamidine based substituent also shows promising activity.

PubMed: 15380220
DOI: 10.1016/j.bmcl.2004.07.054

実験手法

X-RAY DIFFRACTION (1.7 Å)