4QXI

Crystal structure of human AR complexed with NADP+ and AK198

4QXI の概要

• エントリーDOI: 10.2210/pdb4qxi/pdb
• 関連するPDBエントリー: 1US0 2IKI
• 分子名称: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid, ... (4 entities in total)
• 機能のキーワード: tim barrel, aldose reductase, oxidoreductase, diabetes, halogenated compound, cytosolic
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm: P15121
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 36994.49

構造登録者

Cousido-Siah, A.,Mitschler, A.,Ruiz, F.X.,Fanfrlik, J.,Hobza, P.,Podjarny, A.D. (登録日: 2014-07-21, 公開日: 2015-07-22, 最終更新日: 2023-11-08)

主引用文献

Fanfrlik, J.,Ruiz, F.X.,Kadlcikova, A.,Rezac, J.,Cousido-Siah, A.,Mitschler, A.,Haldar, S.,Lepsik, M.,Kolar, M.H.,Majer, P.,Podjarny, A.D.,Hobza, P.
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10:1637-1642, 2015

PubMed Abstract: The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.

PubMed: 25919404
DOI: 10.1021/acschembio.5b00151

実験手法

X-RAY DIFFRACTION (0.867 Å)