PDBsum entry 6o2x

Hydrolase

PDB id: 6o2x

Contents

Protein chains

215 a.a.

Ligands

EDO ×6

PO4

Waters ×584

References listed in PDB file

Key reference

• Title: Cruzain structures: apocruzain and cruzain bound to s-Methyl thiomethanesulfonate and implications for drug design.
• Authors: E.Barbosa da silva, E.Dall, P.Briza, H.Brandstetter, R.S.Ferreira.
• Ref.: Acta Crystallogr F Struct Biol Commun, 2019, 75, 419-427. [DOI no: 10.1107/S2053230X19006320]
• PubMed id: 31204688

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.