3L5P

Crystal structure of macrophage migration inhibitory factor (MIF) with imidazopyridazinol inhibitor at 1.80A resolution

3L5P の概要

• エントリーDOI: 10.2210/pdb3l5p/pdb
• 関連するPDBエントリー: 3L5R 3L5S 3L5T 3L5U 3L5V
• 分子名称: Macrophage migration inhibitory factor, 2-(1-methylethyl)imidazo[1,2-b]pyridazin-6-ol, GLYCEROL, ... (5 entities in total)
• 機能のキーワード: protein-ligand complex, cytokine, cytoplasm, immune response, inflammatory response, innate immunity, isomerase, phosphoprotein, secreted, acetylation
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Secreted : P14174
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 40924.24

構造登録者

McLean, L.,Zhang, Y. (登録日: 2009-12-22, 公開日: 2010-03-09, 最終更新日: 2023-09-06)

主引用文献

McLean, L.R.,Zhang, Y.,Li, H.,Choi, Y.M.,Han, Z.,Vaz, R.J.,Li, Y.
Fragment screening of inhibitors for MIF tautomerase reveals a cryptic surface binding site.
Bioorg.Med.Chem.Lett., 20:1821-1824, 2010

PubMed Abstract: In the course of a fragment screening campaign by in silico docking followed by X-ray crystallography, a novel binding site for migration inhibitory factor (MIF) inhibitors was demonstrated. The site is formed by rotation of the side-chain of Tyr-36 to reveal a surface binding site in MIF that is hydrophobic and surrounded by aromatic side-chain residues. The crystal structures of two small inhibitors that bind to this site and of a quinolinone inhibitor, that spans the canonical deep pocket near Pro-1 and the new surface binding site, have been solved. These results suggest new opportunities for structure-based design of MIF inhibitors.

PubMed: 20185308
DOI: 10.1016/j.bmcl.2010.02.009

実験手法

X-RAY DIFFRACTION (1.8 Å)