Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase

Structure

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

Ligands and binding sites

• 13A · 7-(3,4-dihydroxy-5R-hydroxymethyltetrahydrofuran-2-yl)-2,2-dioxo-1,2R,3R,7-tetrahydro-2L6-imidazo[4,5-C][1,2, 6]thiadiazin-4S-one · ligand · 2 copies · chains A, B, C, D
• K · Potassium ion · metal · 4 copies · chains A, B, C, D
• PO4 · Phosphate ion · ion · 2 copies · chains A, B, 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, 15 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• C–D · 6186 Ų buried · 92 hydrogen bonds · protein-protein
• A–B · 6159 Ų buried · 90 hydrogen bonds · protein-protein
• B–C · 303 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 2B1G · Crystal structures of transition state analogue inhibitors of inosine monophosphate… · 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 2B1G · PDBe 2B1G · UniProt P31335