6USN

Co-crystal structure of SPR with compound 5

6USN の概要

• エントリーDOI: 10.2210/pdb6usn/pdb
• 分子名称: Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... (7 entities in total)
• 機能のキーワード: inhibitor, pain, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 119697.25

構造登録者

Huang, X.,Wang, K. (登録日: 2019-10-28, 公開日: 2019-12-11, 最終更新日: 2023-10-11)

主引用文献

Gao, H.,Schneider, S.,Andrews, P.,Wang, K.,Huang, X.,Sparling, B.A.
Virtual screening to identify potent sepiapterin reductase inhibitors.
Bioorg.Med.Chem.Lett., 30:126793-126793, 2020

PubMed Abstract: Sepiapterin reductase has been identified as a potential drug target for neuropathic and inflammatory pain. Virtual screening was executed against a publicly available x-ray crystal structure of sepiapterin reductase. A set of structurally diverse and potent sepiapterin reductase inhibitors was identified. This set of compounds with favorable ligand efficiency and lipophilic efficiency are tractable for further optimization. An SAR follow-up library was synthesized based on one of the virtual screening hits exploring SAR.

PubMed: 31740247
DOI: 10.1016/j.bmcl.2019.126793

実験手法

X-RAY DIFFRACTION (2.773 Å)