Table I.
Docking results of tetrasaccharide derivatives of hyaluronan and CS, DS and heparin
| Ligand | Receptor without water molecules |
Receptor with 24 water molecules |
||
|---|---|---|---|---|
| Cluster number (members)a | Pose in top 10b | Cluster number (members)a | Pose in top 10b | |
| HA | 1 (14) | 7 | 2 (14) | 8 |
| HA4 | 1 (5) | 7 | 1 (6) | 6 |
| HA6 | 6 (6) | 6 | 6 (2) | 4 |
| HA46 | 1 (4) | 5 | 1 (3) | 7 |
| HA462′ | 2 (4) | 4 | 1 (2) | 8 |
| HA463′ | 6 (1) | 4 | 1 (5) | 6 |
| HA462′3′ | 1 (1) | 3 | 1 (2) | 5 |
| CS_de | 9 (1) | 2 | 7 (2) | 1 |
| CS4 | 2 (1) | 4 | 10 (1) | 2 |
| CS6 | 3 (3) | 4 | 2 (2) | 3 |
| CS46 | 5 (4) | 2 | 4 (2) | 2 |
| CS462′ | 8 (3) | 2 | 7 (2) | 1 |
| CS463′ | 2 (1) | 6 | 3 (3) | 6 |
| CS462′3′ | 3 (2) | 2 | 3 (3) | 2 |
| DSc | 2 (7) | 5 | 1 (6) | 8 |
| Heparinc | 5 (2) | 5 | 4 (1) | 4 |
aCluster rank with the number of cluster members, clustering is done for the RMSD value of 4 Å for GAGs heavy atoms.
bNumber of “correct” poses in the top 10 docking solutions by visual inspection.
cIn DS and heparin the iduronic acid was in 
.