Crystal structure of cyanide-insensitive alternative oxidase from trypanosoma brucei with ascofuranone derivative

Structure

x-ray diffraction · 3 distinct chains · 67% helix, 0% strand (DSSP).

Ligands and binding sites

• CHW · 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde · ligand · 4 copies · chains A, B, C, D
• FE · Fe (III) ion · metal · 8 copies · chains A, B, C, D
• OH · Hydroxide ion · ion · 4 copies · chains A, B, C, D

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

Pockets

15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• C–D · 4125 Ų buried · 34 hydrogen bonds · protein-protein
• A–B · 4048 Ų buried · 42 hydrogen bonds · protein-protein
• B–C · 705 Ų buried · 7 hydrogen bonds · protein-protein
• A–C · 123 Ų buried · 2 hydrogen bonds · protein-protein
• A–D · 70 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 3VVA · Crystal structure of cyanide-insensitive alternative oxidase from Trypanosoma brucei with… · the same entry in another collection · chain D against D, TM-score 1.00
• Q26710 · AlphaFold monomer V2.0 prediction for alternative oxidase, mitochondrial (Q26710) · a predicted model of the same protein · chain C against A, TM-score 0.98

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q26710
• Elsewhere: RCSB PDB 3VVA · PDBe 3VVA · UniProt Q26710