1NT1

thrombin in complex with selective macrocyclic inhibitor

1NT1 の概要

• エントリーDOI: 10.2210/pdb1nt1/pdb
• 関連するPDBエントリー: 1NM6
• 分子名称: thrombin, Hirudin, (6R,21AS)-17-CHLORO-6-CYCLOHEXYL-2,3,6,7,10,11,19,20-OCTAHYDRO-1H,5H-PYRROLO[1,2-K][1,4,8,11,14]BENZOXATETRAAZA-CYCLOHEPTADECINE-5,8,12,21(9H,13H,21AH)-TETRONE, ... (4 entities in total)
• 機能のキーワード: thrombin inhibitor complex, blood clotting-hydrolase inhibitor complex, blood clotting/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted, extracellular space: P00734; Secreted: P28504
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 34961.41

構造登録者

Nantermet, P.G.,Barrow, J.C.,Newton, C.L.,Pellicore, J.M.,Young, M.,Lewis, S.D.,Lucas, B.J.,Krueger, J.A.,McMasters, D.R.,Yan, Y.,Kuo, L.C.,Vacca, J.P.,Selnick, H.G. (登録日: 2003-01-28, 公開日: 2003-09-02, 最終更新日: 2024-10-16)

主引用文献

Nantermet, P.G.,Barrow, J.C.,Newton, C.L.,Pellicore, J.M.,Young, M.,Lewis, S.D.,Lucas, B.J.,Krueger, J.A.,McMasters, D.R.,Yan, Y.,Kuo, L.C.,Vacca, J.P.,Selnick, H.G.
Design and synthesis of potent and selective macrocyclic thrombin inhibitors
Bioorg.Med.Chem.Lett., 13:2781-2784, 2003

PubMed Abstract: A series of potent and selective proline- and pyrazinone-based macrocyclic thrombin inhibitors is described. Detailed SAR studies led to the incorporation of specific functional groups in the tether that enhanced functional activity against thrombin and provided exquisite selectivity against trypsin and tPA. X-ray crystallography and molecular modeling studies revealed the inhibitor-enzyme interactions responsible for this selectivity.

PubMed: 12873514
DOI: 10.1016/S0960-894X(03)00506-7

実験手法

X-RAY DIFFRACTION (2 Å)