Galectin-1 in complex with ligand JB97

Structure

x-ray diffraction · 1 distinct chain · 0% helix, 64% strand (DSSP).

Ligands and binding sites

• JB9 · ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R}, 4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl) methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · chains B
• BME · Beta-mercaptoethanol · additive · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 645 Ų buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (artifact).

Compared structures

• 5MWT · Galectin-1 in Complex with Ligand JB97 · the same entry in another collection · chain A against A, TM-score 1.00
• P09382 · AlphaFold monomer V2.0 prediction for galectin-1 (P09382) · a predicted model of the same protein · chain A 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 P09382
• Elsewhere: RCSB PDB 5MWT · PDBe 5MWT · UniProt P09382