Co-crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from cryptosporidium parvum with inhibitor N109

Structure

x-ray diffraction · 3 distinct chains · 37% helix, 20% strand (DSSP).

Ligands and binding sites

• IMP · Inosinic acid · ligand · 4 copies · chains A, B, C, D
• N09 · N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide · ligand · 4 copies · chains A, D, B, C
• EDO · 1,2-ethanediol · additive · 3 copies · chains C, D, A
• ACY · Acetic acid · additive · chains A, B, C
• FMT · Formic acid · additive · chains C, D

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• B–C · 2577 Ų buried · 44 hydrogen bonds · protein-protein
• C–D · 2545 Ų buried · 45 hydrogen bonds · protein-protein
• A–B · 2473 Ų buried · 43 hydrogen bonds · protein-protein
• A–D · 2391 Ų buried · 39 hydrogen bonds · protein-protein
• B–D · 44 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 4QJ1 · Co-crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase… · the same entry in another collection · chain A against A, TM-score 1.00
• Q8T6T2 · AlphaFold monomer V2.0 prediction for inosine-5'-monophosphate dehydrogenase (Q8T6T2) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 Q8T6T2
• Elsewhere: RCSB PDB 4QJ1 · PDBe 4QJ1 · UniProt Q8T6T2