Structure of trypanosoma cruzi dihydroorotate dehydrogenase in complex with sh-1-103

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).

Ligands and binding sites

• W87 · 5-{4-[5-(methoxycarbonyl)naphthalen-2-yl]butyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid · ligand · 2 copies · chains A, B
• FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
• NCO · Cobalt hexammine(iii) · ligand · 2 copies · chains A
• GOL · Glycerol · additive · 25 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 24 copies · chains A, B
• CAC · Cacodylate ion · additive · 4 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2457 Ų buried · 27 hydrogen bonds · protein-protein

Compared structures

• 3W87 · Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with SH-1-103 · the same entry in another collection · chain A against A, TM-score 1.00

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 Q4D3W2
• Elsewhere: RCSB PDB 3W87 · PDBe 3W87 · UniProt Q4D3W2