3NC2

X-ray structure of ketohexokinase with a quinazoline

3NC2 の概要

• エントリーDOI: 10.2210/pdb3nc2/pdb
• 関連するPDBエントリー: 3NBV 3NBW 3NC9 3NCA
• 分子名称: Ketohexokinase, quinazoline, SULFATE ION, ... (4 entities in total)
• 機能のキーワード: ketohexokinase, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 68701.65

構造登録者

Abad, M.C.,Gibbs, A.C.,Spurlino, J.C. (登録日: 2010-06-04, 公開日: 2010-12-22, 最終更新日: 2023-09-06)

主引用文献

Gibbs, A.C.,Abad, M.C.,Zhang, X.,Tounge, B.A.,Lewandowski, F.A.,Struble, G.T.,Sun, W.,Sui, Z.,Kuo, L.C.
Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.
J.Med.Chem., 53:7979-7991, 2010

PubMed Abstract: A fragment-based drug design paradigm has been successfully applied in the discovery of lead series of ketohexokinase inhibitors. The paradigm consists of three iterations of design, synthesis, and X-ray crystallographic screening to progress low molecular weight fragments to leadlike compounds. Applying electron density of fragments within the protein binding site as defined by X-ray crystallography, one can generate target specific leads without the use of affinity data. Our approach contrasts with most fragment-based drug design methodology where solution activity is a main design guide. Herein we describe the discovery of submicromolar ketohexokinase inhibitors with promising druglike properties.

PubMed: 21033679
DOI: 10.1021/jm100677s

実験手法

X-RAY DIFFRACTION (2.5 Å)