Crystal structure of pqsr (mvfr) ligand-binding domain in complex with triazolo-pyridine inverse agonist a

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 26% strand (DSSP).

Ligands and binding sites

• OT2 · 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl) hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid · ligand · 2 copies · chains A, B
• OT8 · ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine · ligand · 2 copies · chains A, B
• MG · Magnesium ion · metal · 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 · 1309 Ų buried · 24 hydrogen bonds · protein-protein

Compared structures

• 6YIZ · Crystal structure of PqsR (MvfR) ligand-binding domain in complex with triazolo-pyridine… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9I4X0 · AlphaFold monomer V2.0 prediction for multiple virulence factor regulator mvfr (Q9I4X0) · a predicted model of the same protein · chain B against A, TM-score 0.85

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 Q9I4X0
• Elsewhere: RCSB PDB 6YIZ · PDBe 6YIZ · UniProt Q9I4X0