Table 2.
HS tetrasaccharide sequences obtained from CVLS, bound to CXCL13 for binding sites I and II.
| binding site | tetrasaccharide sequence | RMSD (Å) | GOLD score | no. H-bond | interacting residues |
|---|---|---|---|---|---|
| α-helix (cluster 1) | IdoA-GlcNAc6S-IdoA-GlcNS6S | 1.23 | 76.80 | 7 | R58, R64, K72 |
| IdoA2S-GlcNS6S-IdoA2S-GlcNS | 1.52 | 74.48 | 12 | K60, R64, R67, K72 | |
| GlcNS6S-IdoA-GlcNAc6S-IdoA2S | 1.15 | 102.49 | 14 | R58, Q63, R64, R67, Q70, K72 | |
| GlcNAc6S-IdoA2S-GlcNS6S-IdoA2S | 1.61 | 78.84 | 10 | K60, Q63, R64, R67, Q70, K72 | |
| C-ter (cluster 5) | IdoA-GlcNS-IdoA2S-GlcNS6S | 1.70 | 53.42 | 4 | K84, R85, R86 |
| IdoA2S-GlcNS6S-IdoA2S-GlcNS6S | 1.30 | 41.50 | 7 | S83, R85, R86, A87, A88 | |
| GlcNS6S-IdoA2S-GlcNAc6S-IdoA2S | 1.63 | 54.35 | 10 | S83, K84, R85, R86, A87 | |
| GlcNS6S-IdoA-GlcNS6S-IdoA2S | 1.19 | 49.62 | 12 | S83, K84, R85, R86, A87 |