5XEJ

Crystal Structure of Macrophage Migration Inhibitory Factor bound to MTX

「5CG4」から置き換えられました

5XEJ の概要

• エントリーDOI: 10.2210/pdb5xej/pdb
• 分子名称: Macrophage migration inhibitory factor, SULFATE ION, (2~{R})-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid, ... (4 entities in total)
• 機能のキーワード: isomerase-inhibitor complex, isomerase/inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 37903.86

構造登録者

Takimoto-Kamimura, M.,Fukushima, K. (登録日: 2017-04-05, 公開日: 2018-07-25, 最終更新日: 2025-03-12)

主引用文献

Fukushima, K.,Furuya, M.,Kamimura, T.,Takimoto-Kamimura, M.
Structure of macrophage migration inhibitory factor in complex with methotrexate.
Acta Crystallogr D Struct Biol, 77:293-299, 2021

PubMed Abstract: Methotrexate (MTX) is an anticancer and anti-rheumatoid arthritis drug that is considered to block nucleotide synthesis and the cell cycle mainly by inhibiting the activity of dihydrofolate reductase (DHFR). Using affinity-matrix technology and X-ray analysis, the present study shows that MTX also interacts with macrophage migration inhibitory factor (MIF). Fragment molecular-orbital calculations quantified the interaction between MTX and MIF based on the structure of the complex and revealed the amino acids that are effective in the interaction of MTX and MIF. It should be possible to design new small-molecule compounds that have strong inhibitory activity towards both MIF and DHFR by structure-based drug discovery.

PubMed: 33645533
DOI: 10.1107/S2059798321000474

実験手法

X-RAY DIFFRACTION (2.5 Å)