3RO4

X-ray Structure of Ketohexokinase in complex with an indazole compound derivative

3RO4 の概要

• エントリーDOI: 10.2210/pdb3ro4/pdb
• 関連するPDBエントリー: 3NBV 3NBW 3NC2 3NC9 3NCA
• 分子名称: Ketohexokinase, SULFATE ION, 3-ethyl-6-[(3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-1-phenyl-1H-indazole, ... (4 entities in total)
• 機能のキーワード: kinase, atp binding, 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: 68677.74

構造登録者

Abad, M.C.,Gibbs, A.C. (登録日: 2011-04-25, 公開日: 2011-08-03, 最終更新日: 2023-09-13)

主引用文献

Zhang, X.,Song, F.,Kuo, G.H.,Xiang, A.,Gibbs, A.C.,Abad, M.C.,Sun, W.,Kuo, L.C.,Sui, Z.
Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors.
Bioorg.Med.Chem.Lett., 21:4762-4767, 2011

PubMed Abstract: A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified through fragment-based drug discovery (FBDD). The optimization process guided by both X-ray crystallography and solution activity resulted in lead-like compounds with good pharmaceutical properties.

PubMed: 21767952
DOI: 10.1016/j.bmcl.2011.06.067

実験手法

X-RAY DIFFRACTION (2.6 Å)