4UIA

Crystal structure of 3a in complex with tafCPB

4UIA の概要

• エントリーDOI: 10.2210/pdb4uia/pdb
• 関連するPDBエントリー: 4UIB
• 分子名称: CARBOXYPEPTIDASE B, ZINC ION, (2S)-6-azanyl-2-[[(2R)-3-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]hexanoic acid, ... (4 entities in total)
• 機能のキーワード: hydrolase, tafi, carboxypeptidase, thrombosis, fibrinolysis, drug discovery
• 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: 35468.76

構造登録者

Halland, N.,Broenstrup, M.,Czech, J.,Czechtizky, W.,Evers, A.,Follmann, M.,Kohlmann, M.,Schiell, M.,Kurz, M.,Schreuder, H.A.,Kallus, C. (登録日: 2015-03-27, 公開日: 2015-06-03, 最終更新日: 2024-11-20)

主引用文献

Halland, N.,Bronstrup, M.,Czech, J.,Czechtizky, W.,Evers, A.,Follmann, M.,Kohlmann, M.,Schiell, M.,Kurz, M.,Schreuder, H.A.,Kallus, C.
Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (Tafia) from Natural Product Anabaenopeptin.
J.Med.Chem., 58:4839-, 2015

PubMed Abstract: Anabaenopeptins isolated from cyanobacteria were identified as inhibitors of carboxypeptidase TAFIa. Cocrystal structures of these macrocyclic natural product inhibitors in a modified porcine carboxypeptidase B revealed their binding mode and provided the basis for the rational design of small molecule inhibitors with a previously unknown central urea motif. Optimization based on these design concepts allowed for a rapid evaluation of the SAR and delivered potent small molecule inhibitors of TAFIa with a promising overall profile.

PubMed: 25990761
DOI: 10.1021/JM501840B

実験手法

X-RAY DIFFRACTION (2.18 Å)