Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

Structure

x-ray diffraction · resolution 2.1 · 2 distinct chains · 33% helix, 27% strand (DSSP).

Ligands and binding sites

• FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains B, A
• M9Y · 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2, 2-trifluoroethyl)prop-2-yn-1-amine · ligand · 2 copies · chains B, A
• SO4 · Sulfate ion · ion · 2 copies · chains B
• EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains B, A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• B–A · 3310 Ų buried · 34 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6OEX · Crystal structure of trypanothione reductase from trypanosoma brucei in complex with… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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• Every structure of UniProt Q389T8
• Elsewhere: RCSB PDB 6OEX · PDBe 6OEX · UniProt Q389T8