Crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from campylobacter jejuni in the complex with imp and the inhibitor P225

Structure

x-ray diffraction · 2 distinct chains · 35% helix, 20% strand (DSSP).

Ligands and binding sites

• IMP · Inosinic acid · ligand · 3 copies · chains A, B, C
• 8KY · {2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenoxy}acetic acid · ligand · 3 copies · chains A, B, C
• K · Potassium ion · metal · 3 copies · chains A, B, C
• SO4 · Sulfate ion · ion · 10 copies · chains A, B, C
• CL · Chloride ion · ion · 2 copies · chains C
• EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
• GOL · Glycerol · additive · 2 copies · chains B, C

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

1 interface between chains.

• B–C · 91 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

• 5UQF · Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from… · 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 A0A1B3XFT6
• Every structure of UniProt A5KFK9
• Elsewhere: RCSB PDB 5UQF · PDBe 5UQF · UniProt A0A1B3XFT6 · UniProt A5KFK9