Receptor
PDB id Resolution Class Description Source Keywords
2df3 1.9 Å NON-ENZYME: SIGNAL_HORMONE THE STRUCTURE OF SIGLEC-7 IN COMPLEX WITH ALPHA(2,3)/ALPHA(2 DISIALYL LACTOTETRAOSYL 2-(TRIMETHYLSILYL)ETHYL HOMO SAPIENS SIGLEC SIALIC ACID GANGLIOSIDE CELL ADHESION
Ref.: THE STRUCTURE OF SIGLEC-7 IN COMPLEX WITH SIALOSIDE FOR RATIONAL STRUCTURE-BASED INHIBITOR DESIGN BIOCHEM.J. V. 397 271 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:301;
 Part of Protein;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG GAL SIA SIA B:1;
 Valid;
 none;
 submit data
963.846 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HRL 1.85 Å NON-ENZYME: SIGNAL_HORMONE SIGLEC-7 IN COMPLEX WITH GT1B HOMO SAPIENS IG-LIKE DOMAIN SIGLEC GANGLIOSIDE SIGLEC-7 CELL ADHESION
Ref.: SIGLEC-7 UNDERGOES A MAJOR CONFORMATIONAL CHANGE WH COMPLEXED WITH THE {ALPHA}(2,8)-DISIALYLGANGLIOSIDE J.BIOL.CHEM. V. 281 32774 2006
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1O7S - NDG C8 H15 N O6 CC(=O)N[C@....
2 2G5R - NXD C14 H23 N3 O10 CC(=O)N[C@....
3 2HRL - CEQ BGC NGA GAL SIA SIA n/a n/a
4 2DF3 - NAG GAL SIA SIA n/a n/a
5 6D4A Kd = 118 uM FVP C42 H64 N6 O20 Cc1cc(cc(c....
6 6D49 Kd = 118 uM FVP C42 H64 N6 O20 Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG GAL SIA SIA; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL SIA SIA 1 1
2 A2G GAL SIA 0.838384 0.981132
3 NDG GAL SIA SIA 0.745455 0.963636
4 NGA GAL SIA 0.740741 0.962264
5 NAG GAL SIA 0.71028 0.981132
6 NAG FUC GAL SIA 0.695652 0.981132
7 GAL NGA GAL SIA 0.690265 0.981132
8 GAL SIA NGA GAL SIA 0.690265 0.981132
9 NGS GAL SIA 0.678261 0.776119
10 NGS FUC GLA SIA 0.666667 0.776119
11 NAG 2FG SIA 0.660714 0.912281
12 NAG GAL NGC 0.652174 0.944444
13 GAL NAG GAL SIA 0.646552 1
14 BGC GAL SIA NGA GAL SIA 0.639344 0.981132
15 BGC GAL GLA NGA GAL SIA 0.634146 0.981132
16 MAG FUC GAL SIA 0.625 0.944444
17 GAL SIA NGA GAL SIA SIA 0.619048 0.962963
18 BGC GAL SIA SIA 0.614754 0.962963
19 GAL NGA GAL SIA SIA 0.614173 0.962963
20 BGC GAL SIA 0.614035 0.962264
21 GAL NAG FUC GAL SIA 0.608 0.981132
22 SIA GAL NGA GAL 0.605042 0.981132
23 NAG GAL NAG GAL SIA 0.603175 1
24 NGA POL GAL NGC AZI 0.595238 0.772727
25 GLC GAL NGC 0.594828 0.907407
26 GAL SIA NGA GAL 0.591667 1
27 2FG SIA 0.588785 0.877193
28 BGC GAL NAG GAL SIA 0.585938 1
29 BGC GAL SIA NGA GAL 0.582677 0.981132
30 GAL 5N6 0.567568 0.944444
31 Z3Q GAL 5N6 0.566929 0.825397
32 MBG NGC 0.563636 0.890909
33 NAG GAL PKM 0.561983 0.962963
34 GAL SIA 0.561905 0.943396
35 NAG GAL 5N6 0.560976 0.981481
36 GAL SIA SIA 0.560345 0.962963
37 GAL SIA NGA 0.546219 0.981132
38 BGC GAL SIA NAG 0.53125 0.981132
39 BGC GAL SIA NGA GAL FUC 0.514286 0.981132
40 BGC CEQ GAL SLB NGA GAL SIA SIA 0.513514 0.825397
41 NAG SIA 0.504425 0.928571
42 BGC 16C GAL SIA 0.496599 0.854839
43 BGC 18C GAL SIA 0.489933 0.854839
44 BGC GAL SIA NGA SIA 0.478873 0.962963
45 SIA CMO 0.460784 0.854545
46 BGC 18C GAL SIA NGA GAL 0.431138 0.854839
47 C4W NAG FUC BMA MAN NAG GAL SIA 0.43038 0.868852
48 A2G THR ALA PRO GLY GLY NAG SIA 0.423529 0.768116
49 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.422619 0.868852
50 CEQ BGC NGA GAL SIA SIA 0.420382 0.815385
51 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.416107 0.963636
52 MNA 0.409524 0.836364
53 SIA SIA 0.40678 0.944444
54 SLB SIA SIA SIA SIA 0.403361 0.944444
55 SIA SIA SIA SIA SIA SIA SIA 0.403361 0.944444
56 SLB SIA SIA 0.403361 0.944444
57 SLB SIA SIA SIA 0.403361 0.944444
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL SIA SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HRL; Ligand: CEQ BGC NGA GAL SIA SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2hrl.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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