Receptor
PDB id Resolution Class Description Source Keywords
3DWQ 2.1 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE A-SUBUNIT OF THE AB5 TOXIN FROM E. NEU5GC-2,3GAL-1,3GLCNAC ESCHERICHIA COLI TOXIN
Ref.: INCORPORATION OF A NON-HUMAN GLYCAN MEDIATES HUMAN SUSCEPTIBILITY TO A BACTERIAL TOXIN NATURE V. 456 648 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:132;
B:127;
D:132;
D:133;
E:132;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
NGA POL GAL NGC AZI H:1;
I:1;
F:1;
G:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki ~ 2 mM
776.723 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DWQ 2.1 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE A-SUBUNIT OF THE AB5 TOXIN FROM E. NEU5GC-2,3GAL-1,3GLCNAC ESCHERICHIA COLI TOXIN
Ref.: INCORPORATION OF A NON-HUMAN GLYCAN MEDIATES HUMAN SUSCEPTIBILITY TO A BACTERIAL TOXIN NATURE V. 456 648 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGA POL GAL NGC AZI n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGA POL GAL NGC AZI n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGA POL GAL NGC AZI n/a n/a
3 6TYO - NAG GAL PKM n/a n/a
4 6TYQ - NAG GAL 5N6 n/a n/a
5 6TYN - NAG GAL 5N6 n/a n/a
6 4RHS - GAL SIA SIA n/a n/a
7 5WHT - SIA C11 H19 N O9 CC(=O)N[C@....
8 6P4N - NAG GAL SIA n/a n/a
9 6P4T - NAG GAL SIA n/a n/a
10 6P4Q - NAG GAL SIA n/a n/a
11 6P4M - NAG GAL SIA n/a n/a
12 6P4R - NAG GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NGA POL GAL NGC AZI; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA POL GAL NGC AZI 1 1
2 NAG GAL NGC 0.686441 0.8125
3 A2G GAL SIA 0.646552 0.784615
4 Z3Q GAL 5N6 0.637795 0.880597
5 MBG NGC 0.630631 0.769231
6 GLC GAL NGC 0.630252 0.78125
7 GAL SIA NGA GAL SIA 0.626016 0.784615
8 GAL NGA GAL SIA 0.626016 0.784615
9 NAG GAL SIA 0.613445 0.784615
10 NGA GAL SIA 0.601626 0.769231
11 NAG GAL SIA SIA 0.595238 0.772727
12 BGC GAL SIA NGA GAL SIA 0.583333 0.784615
13 BGC GAL GLA NGA GAL SIA 0.578947 0.784615
14 NDG GAL SIA SIA 0.570312 0.776119
15 MAG FUC GAL SIA 0.569231 0.757576
16 GAL SIA NGA GAL SIA SIA 0.566176 0.772727
17 NGS GAL SIA 0.565891 0.666667
18 GAL NGA GAL SIA SIA 0.562044 0.772727
19 NAG FUC GAL SIA 0.557252 0.784615
20 SIA GAL NGA GAL 0.550388 0.784615
21 GAL SIA NGA GAL 0.550388 0.772727
22 GAL NAG FUC GAL SIA 0.544118 0.784615
23 BGC GAL SIA SIA 0.537313 0.772727
24 BGC GAL SIA NGA GAL 0.532847 0.784615
25 BGC CEQ GAL SLB NGA GAL SIA SIA 0.522876 0.702703
26 NGS FUC GLA SIA 0.51773 0.666667
27 NAG 2FG SIA 0.511628 0.73913
28 BGC 16C GAL SIA 0.506579 0.75
29 2FG SIA 0.504202 0.735294
30 BGC 18C GAL SIA 0.5 0.75
31 NAG GAL PKM 0.5 0.772727
32 GAL 5N6 0.5 0.757576
33 GAL SIA NGA 0.496124 0.784615
34 BGC GAL SIA NAG 0.485507 0.784615
35 GAL SIA SIA 0.484375 0.772727
36 BGC GAL SIA NGA GAL FUC 0.483221 0.784615
37 GAL NAG GAL SIA 0.459854 0.772727
38 BGC 18C GAL SIA NGA GAL 0.458824 0.75
39 NAG GAL NAG GAL SIA 0.455172 0.772727
40 BGC GAL NAG GAL SIA 0.452055 0.772727
41 BGC GAL SIA NGA SIA 0.440789 0.772727
42 BGC GAL SIA 0.42963 0.769231
43 CEQ BGC NGA GAL SIA SIA 0.414634 0.697368
44 SIA CMO 0.410714 0.686567
45 GAL SIA 0.406504 0.753846
46 NAG GAL 5N6 0.405594 0.761194
47 MN0 0.403509 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: NGA POL GAL NGC AZI; 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 : 3DWQ; Ligand: NGA POL GAL NGC AZI; 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: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3DWQ; Ligand: NGA POL GAL NGC AZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3DWQ; Ligand: NGA POL GAL NGC AZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3DWQ; Ligand: NGA POL GAL NGC AZI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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