3MCV

Structure of PTR1 from Trypanosoma brucei in ternary complex with 2,4-diamino-5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]-pyrimidine and NADP+

3MCV の概要

• エントリーDOI: 10.2210/pdb3mcv/pdb
• 関連するPDBエントリー: 2x9g 2x9n 2x9v
• 分子名称: Pteridine reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 5-[2-(2,5-dimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidine-2,4-diamine, ... (5 entities in total)
• 機能のキーワード: pteridine reductase, antifolate, oxidoreductase
• 由来する生物種: Trypanosoma brucei brucei
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 127210.58

構造登録者

Tulloch, L.B.,Hunter, W.N. (登録日: 2010-03-29, 公開日: 2010-06-02, 最終更新日: 2024-02-21)

主引用文献

Dawson, A.,Tulloch, L.B.,Barrack, K.L.,Hunter, W.N.
High-resolution structures of Trypanosoma brucei pteridine reductase ligand complexes inform on the placement of new molecular entities in the active site of a potential drug target.
Acta Crystallogr.,Sect.D, 66:1334-1340, 2010

PubMed Abstract: Pteridine reductase (PTR1) is a potential target for drug development against parasitic Trypanosoma and Leishmania species. These protozoa cause serious diseases for which current therapies are inadequate. High-resolution structures have been determined, using data between 1.6 and 1.1 Å resolution, of T. brucei PTR1 in complex with pemetrexed, trimetrexate, cyromazine and a 2,4-diaminopyrimidine derivative. The structures provide insight into the interactions formed by new molecular entities in the enzyme active site with ligands that represent lead compounds for structure-based inhibitor development and to support early-stage drug discovery.

PubMed: 21123874
DOI: 10.1107/S0907444910040886

実験手法

X-RAY DIFFRACTION (1.7 Å)