Crystal structure of the homodimeric bifunctional transformylase and cyclohydrolase enzyme avian atic in complex with a multisubstrate adduct inhibitor beta-dadf.

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).

Ligands and binding sites

• MS1 · 2-[4-((2-amino-4-oxo-3,4-dihydro-pyrido[3,2-d]pyrimidin-6-ylmethyl)-{3-[5-carbamoyl-3-(3,4- dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-3H-imidazol-4-yl]-acryloyl}-amino)-benzoylamino]- pentanedioic acid · ligand · 2 copies · chains A, B
• K · Potassium ion · metal · 2 copies · chains A, B
• PO4 · Phosphate ion · ion · 2 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 6154 Ų buried · 95 hydrogen bonds · protein-protein

Compared structures

• 1OZ0 · Crystal structure of the homodimeric bifunctional transformylase and cyclohydrolase… · the same entry in another collection · chain A against A, TM-score 1.00
• P31335 · AlphaFold monomer V2.0 prediction for bifunctional purine biosynthesis protein atic… · a predicted model of the same protein · 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 P31335
• Elsewhere: RCSB PDB 1OZ0 · PDBe 1OZ0 · UniProt P31335