1Z6J

Crystal Structure of a ternary complex of Factor VIIa/Tissue Factor/Pyrazinone Inhibitor

1Z6J の概要

• エントリーDOI: 10.2210/pdb1z6j/pdb
• 分子名称: Coagulation factor VII, Tissue factor, CALCIUM ION, ... (7 entities in total)
• 機能のキーワード: blood coagulation, serine protease, thrombosis, gla, pyrazinone, benzamidine, tissue factor, cofactor, enzyme inhibitor complex, hydrolase
• 由来する生物種: Homo sapiens (human); 詳細
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 69040.68

構造登録者

Schweitzer, B.A.,Neumann, W.L.,Rahman, H.K.,Kusturin, C.L.,Sample, K.R.,Poda, G.I.,Kurumbail, R.G.,Stevens, A.M.,Stegeman, R.A.,Stallings, W.C. (登録日: 2005-03-22, 公開日: 2005-05-03, 最終更新日: 2025-03-26)

主引用文献

Schweitzer, B.A.,Neumann, W.L.,Rahman, H.K.,Kusturin, C.L.,Sample, K.R.,Poda, G.I.,Kurumbail, R.G.,Stevens, A.M.,Stegeman, R.A.,Stallings, W.C.,South, M.S.
Structure-based design and synthesis of pyrazinones containing novel P1 'side pocket' moieties as inhibitors of TF/VIIa.
Bioorg.Med.Chem.Lett., 15:3006-3011, 2005

PubMed Abstract: We describe the structure-based design, synthesis, and enzymatic activity of a series of substituted pyrazinones as inhibitors of the TF/VIIa complex. These inhibitors contain substituents meta to the P(1) amidine designed to explore additional interactions with the VIIa residues in the so-called 'S(1) side pocket'. A crystal structure of the designed inhibitors demonstrates the ability of the P(1) side pocket moiety to engage Lys192 and main chain of Gly216 via hydrogen bond interactions, thus, providing additional possibility for chemical modification to improve selectivity and/or physical properties of inhibitors.

PubMed: 15913999
DOI: 10.1016/j.bmcl.2005.04.037

実験手法

X-RAY DIFFRACTION (2 Å)