6O2X

Structure of cruzain bound to MMTS inhibitor

6O2X の概要

• エントリーDOI: 10.2210/pdb6o2x/pdb
• 分子名称: Cruzipain, 1,2-ETHANEDIOL, PHOSPHATE ION, ... (4 entities in total)
• 機能のキーワード: cysteine protease, autocatalytic cleavage, protease, hydrolase
• 由来する生物種: Trypanosoma cruzi
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 45989.83

構造登録者

Silva, E.B.,Dall, E.,Ferreira, R.S.,Brandstetter, H. (登録日: 2019-02-25, 公開日: 2019-05-29, 最終更新日: 2023-10-11)

主引用文献

Barbosa da Silva, E.,Dall, E.,Briza, P.,Brandstetter, H.,Ferreira, R.S.
Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75:419-427, 2019

PubMed Abstract: Chagas disease, which is caused by Trypanosoma cruzi, affects more than six million people worldwide. Cruzain is the major cysteine protease involved in the survival of this parasite. Here, the expression, purification and crystallization of this enzyme are reported. The cruzain crystals diffracted to 1.2 Å resolution, yielding two novel cruzain structures: apocruzain and cruzain bound to the reversible covalent inhibitor S-methyl thiomethanesulfonate. Mass-spectrometric experiments confirmed the presence of a methylthiol group attached to the catalytic cysteine. Comparison of these structures with previously published structures indicates the rigidity of the cruzain structure. These results provide further structural information about the enzyme and may help in new in silico studies to identify or optimize novel prototypes of cruzain inhibitors.

PubMed: 31204688
DOI: 10.1107/S2053230X19006320

実験手法

X-RAY DIFFRACTION (1.193 Å)