Structure of the N terminal domain of BC2L-C lectin (1-131) in complex with globo H (H-type 3) and CAS no 912569-62-1

Structure

x-ray diffraction · 2 distinct chains · 3% helix, 56% strand (DSSP).

Ligands and binding sites

• QT5 · [3-(2-methylimidazol-1-yl)phenyl]methanamine · ligand · 3 copies · chains A, C, B
• GAL · beta-D-galactopyranose · sugar · 5 copies · chains C, B, A
• GLA · alpha-D-galactopyranose · sugar · 3 copies · chains A, C, B
• NGA · 2-acetamido-2-deoxy-beta-D-galactopyranose · sugar · 3 copies · chains A, C, B
• FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A, C, B
• NA · Sodium ion · metal · 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, 2 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• A–B · 1028 Ų buried · 18 hydrogen bonds · protein-protein
• C–B · 1015 Ų buried · 17 hydrogen bonds · protein-protein
• A–C · 989 Ų buried · 17 hydrogen bonds · protein-protein

Compared structures

• 6ZZW · Structure of the N terminal domain of Bc2L-C lectin (1-131) in complex with Globo H… · the same entry in another collection · 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 B4EH86
• Elsewhere: RCSB PDB 6ZZW · PDBe 6ZZW · UniProt B4EH86