4GJB

Crystal structure of renin in complex with NVP-BBV031 (compound 6)

4GJB の概要

• エントリーDOI: 10.2210/pdb4gjb/pdb
• 関連するPDBエントリー: 4GJ8 4GJ9 4GJA 4GJC 4GJD
• 分子名称: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, ... (5 entities in total)
• 機能のキーワード: renin inhibitor, fragment based screening, 3, 5-disubstituted piperidines, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted: P00797
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 75813.36

構造登録者

Ostermann, N.,Zink, F.,Kroemer, M. (登録日: 2012-08-09, 公開日: 2013-02-13, 最終更新日: 2023-09-13)

• 主引用文献: Ostermann, N.,Ruedisser, S.,Ehrhardt, C.,Breitenstein, W.,Marzinzik, A.,Jacoby, E.,Vangrevelinghe, E.,Ottl, J.,Klumpp, M.,Hartwieg, J.C.,Cumin, F.,Hassiepen, U.,Trappe, J.,Sedrani, R.,Geisse, S.,Gerhartz, B.,Richert, P.,Francotte, E.,Wagner, T.,Kromer, M.,Kosaka, T.,Webb, R.L.,Rigel, D.F.,Maibaum, J.,Baeschlin, D.K.; A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.; J.Med.Chem., 56:2196-2206, 2013; PubMed: 23360239; DOI: 10.1021/jm301706j

実験手法

X-RAY DIFFRACTION (2.75 Å)