5LYF

Crystal structure of 1 in complex with tafCPB

5LYF の概要

• エントリーDOI: 10.2210/pdb5lyf/pdb
• 分子名称: Carboxypeptidase B, ZINC ION, (2~{S})-6-azanyl-2-[[(2~{R})-1-[[(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid, ... (4 entities in total)
• 機能のキーワード: tafinized carboxypeptidase b, hyrdrolase, hydrolase
• 由来する生物種: Sus scrofa (Pig)
• 細胞内の位置: Secreted : P09955
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 35492.78

構造登録者

Schreuder, H.,Liesum, A.,Loenze, P. (登録日: 2016-09-28, 公開日: 2016-10-26, 最終更新日: 2024-10-23)

主引用文献

Halland, N.,Czech, J.,Czechtizky, W.,Evers, A.,Follmann, M.,Kohlmann, M.,Schreuder, H.A.,Kallus, C.
Sulfamide as Zinc Binding Motif in Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa).
J. Med. Chem., 59:9567-9573, 2016

PubMed Abstract: Previously disclosed TAFIa inhibitors having a urea zinc-binding motif were used as the starting point for the development of a novel class of highly potent inhibitors having a sulfamide zinc-binding motif. High-resolution X-ray cocrystal structures were used to optimize the structures and reveal a highly unusual sulfamide configuration. A selected sulfamide was profiled in vitro and in vivo and displayed a promising ADMET profile.

PubMed: 27749053
DOI: 10.1021/acs.jmedchem.6b01276

実験手法

X-RAY DIFFRACTION (2.01 Å)