Structure of pteridine reductase 1 (PTR1) from trypanosoma brucei in ternary complex with cofactor (NADP+) and inhibitor (compound AX3)

Structure

x-ray diffraction · 4 distinct chains · 47% helix, 14% strand (DSSP).

Ligands and binding sites

• NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
• AX3 · N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine · ligand · 4 copies · chains A, B, C, D
• GOL · Glycerol · additive · 6 copies · chains A, C, D, B
• EDO · 1,2-ethanediol · additive · 3 copies · chains C, D, B
• ACT · Acetate ion · additive · chains C, D

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

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–C · 1897 Ų buried · 15 hydrogen bonds · protein-protein
• B–D · 1889 Ų buried · 14 hydrogen bonds · protein-protein
• C–D · 1406 Ų buried · 10 hydrogen bonds · protein-protein
• A–B · 1369 Ų buried · 9 hydrogen bonds · protein-protein
• A–D · 553 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 modified (oxidation).

Compared structures

• 3BMN · Structure of Pteridine Reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with… · 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 O76290
• Elsewhere: RCSB PDB 3BMN · PDBe 3BMN · UniProt O76290