H-pdgs complexed with a 2-PHENYLIMIDAZO[1,2-A]PYRIDINE-6-carboxamide inhibitors

Structure

x-ray diffraction · 1 distinct chain · 57% helix, 10% strand (DSSP).

Ligands and binding sites

• GSH · Glutathione · ligand · 2 copies · chains A, B
• VH7 · N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · 3 copies · chains B, A
• MG · Magnesium ion · metal · 2 copies · chains A, B
• CL · Chloride ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 3 copies · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1408 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 7JR8 · H-PDGS complexed with a 2-phenylimidazo[1,2-a]pyridine-6-carboxamide inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
• O60760 · AlphaFold monomer V2.0 prediction for hematopoietic prostaglandin D synthase (O60760) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 O60760
• Elsewhere: RCSB PDB 7JR8 · PDBe 7JR8 · UniProt O60760