5AK0

Human PFKFB3 in complex with an indole inhibitor 6

5AK0 の概要

• エントリーDOI: 10.2210/pdb5ak0/pdb
• 関連するPDBエントリー: 5AJV 5AJW 5AJX 5AJY 5AJZ
• 分子名称: 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, PHOSPHONIC ACID, PHOSPHATE ION, ... (6 entities in total)
• 機能のキーワード: transferase
• 由来する生物種: HOMO SAPIENS (HUMAN)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 60641.70

構造登録者

Boyd, S.,Brookfield, J.L.,Critchlow, S.E.,Cumming, I.A.,Curtis, N.J.,Debreczeni, J.E.,Degorce, S.L.,Donald, C.,Evans, N.J.,Groombridge, S.,Hopcroft, P.,Jones, N.P.,Kettle, J.G.,Lamont, S.,Lewis, H.J.,MacFaull, P.,McLoughlin, S.B.,Rigoreau, L.J.M.,Smith, J.M.,St-Gallay, S.,Stock, J.K.,Wheatley, E.R.,Winter, J.,Wingfield, J. (登録日: 2015-02-27, 公開日: 2015-04-22, 最終更新日: 2024-05-08)

主引用文献

Boyd, S.,Brookfield, J.L.,Critchlow, S.E.,Cumming, I.A.,Curtis, N.J.,Debreczeni, J.,Degorce, S.L.,Donald, C.,Evans, N.J.,Groombridge, S.,Hopcroft, P.,Jones, N.P.,Kettle, J.G.,Lamont, S.,Lewis, H.J.,Macfaull, P.,Mcloughlin, S.B.,Rigoreau, L.J.M.,Smith, J.M.,St-Gallay, S.,Stock, J.K.,Turnbull, A.P.,Wheatley, E.R.,Winter, J.,Wingfield, J.
Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58:3611-, 2015

PubMed Abstract: A weak screening hit with suboptimal physicochemical properties was optimized against PFKFB3 kinase using critical structure-guided insights. The resulting compounds demonstrated high selectivity over related PFKFB isoforms and modulation of the target in a cellular context. A selected example demonstrated exposure in animals following oral dosing. Examples from this series may serve as useful probes to understand the emerging biology of this metabolic target.

PubMed: 25849762
DOI: 10.1021/ACS.JMEDCHEM.5B00352

実験手法

X-RAY DIFFRACTION (2.03 Å)