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. COLI WITH 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...
NGC GAL NGA POL AZI A:127;
C:127;
D:127;
E:127;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki ~ 2 mM
776.723 n/a O=C([...
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. COLI WITH 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 60 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGC GAL NGA POL 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 42 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGC GAL NGA POL AZI n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 3DWP - NGC C11 H19 N O10 C1[C@@H]([....
2 3DWQ Ki ~ 2 mM NGC GAL NGA POL AZI n/a n/a
3 4RHS - SIA SIA GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGC GAL NGA POL AZI; Similar ligands found: 72
No: Ligand ECFP6 Tc MDL keys Tc
1 NGC GAL NGA POL AZI 1 1
2 NAG GAL NGC 0.686441 0.8125
3 NGA GAL SIA 0.646552 0.784615
4 SIA GAL A2G 0.646552 0.784615
5 Z3Q GAL 5N6 0.637795 0.880597
6 NGC MBG 0.630631 0.769231
7 MN0 GAL GLC 0.630252 0.78125
8 GAL SIA NGA GAL SIA 0.626016 0.784615
9 GAL NGA GAL SIA 0.626016 0.784615
10 SIA GAL NGA GAL 0.626016 0.784615
11 SIA GAL NAG 0.613445 0.784615
12 NAG SIA GAL 0.613445 0.784615
13 BGC SIA GAL 0.6 0.78125
14 SIA GAL GLC 0.6 0.78125
15 GAL BGC SIA 0.6 0.78125
16 SIA BGC GAL 0.6 0.78125
17 GLA GLC SIA 0.6 0.78125
18 SIA GAL BGC 0.6 0.78125
19 BGC GAL SIA 0.6 0.78125
20 SIA GAL NAG SIA 0.595238 0.772727
21 GAL BGC GAL SIA NGA SIA 0.583333 0.784615
22 BGC GAL SIA SIA GAL NGA 0.583333 0.784615
23 SIA GAL NGS 0.578125 0.684211
24 SIA GAL NDG SIA 0.570312 0.776119
25 SIA GAL MAG FUC 0.569231 0.757576
26 SIA SIA GAL NGA GAL SIA 0.566176 0.772727
27 SIA SIA GAL NGA GAL 0.562044 0.772727
28 SIA GAL NAG FUC 0.557252 0.784615
29 FUC NDG GAL SIA 0.557252 0.784615
30 SIA GAL NDG FUC 0.557252 0.784615
31 NAG FUC SIA GAL 0.557252 0.784615
32 NDG FUC SIA GAL 0.557252 0.784615
33 SIA GLA NAG FUC 0.557252 0.784615
34 GAL SIA NGA GAL 0.550388 0.784615
35 SIA GAL 0.54386 0.78125
36 BGC SIA SIA GAL 0.537313 0.772727
37 SIA SIA GLA BGC 0.537313 0.772727
38 BGC GAL SIA NGA GAL 0.532847 0.784615
39 GAL NGA GAL BGC SIA 0.532847 0.784615
40 GAL NGA SIA GAL BGC 0.532847 0.784615
41 SIA GAL BGC NGA GAL 0.532847 0.784615
42 BGC GAL SIA NGA GAL SIA 0.530612 0.736111
43 SIA GLA NGS FUC 0.528571 0.684211
44 SIA 2FG NAG 0.511628 0.73913
45 4U2 0.507937 0.769231
46 SIA GAL BGC 16C 0.506579 0.75
47 SIA 2FG 0.504202 0.735294
48 GAL TNR SIA 0.503759 0.787879
49 BGC GAL CEQ SLB NGA GAL SIA SIA 0.503226 0.69863
50 5N6 GAL 0.5 0.757576
51 BGC 18C GAL SIA 0.5 0.75
52 SIA GAL NGA 0.496124 0.784615
53 SLT 0.496063 0.765625
54 BGC GAL SIA NGA 0.485507 0.784615
55 GAL BGC SIA NGA 0.485507 0.784615
56 SIA GAL BGC NGA 0.485507 0.784615
57 SIA SIA GAL 0.484375 0.772727
58 SIA NAG GAL GAL 0.459854 0.772727
59 BGC 18C GAL NGA SIA GAL 0.458824 0.75
60 SIA NAG GAL 0.455224 0.776119
61 SIA GAL NAG GAL BGC 0.452055 0.772727
62 SIA GAL NAG GAL GLC 0.452055 0.772727
63 BGC GAL NAG SIA GAL 0.452055 0.772727
64 SIA GAL SIA BGC NGA 0.440789 0.772727
65 SIA GAL SIA GLC NGA 0.440789 0.772727
66 NAG GAL SIA 0.437037 0.772727
67 SIA GAL NAG GAL 0.43662 0.772727
68 GAL NAG SIA GAL 0.43662 0.772727
69 SIA GAL SIA BGC NGA CEQ 0.414634 0.697368
70 SIA CMO 0.410714 0.686567
71 MN0 0.403509 0.69697
72 GAL SIA 0.4 0.769231
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A5Y KAA 0.007958 0.43788 1.5873
2 4XMF HSM 0.0225 0.40112 3.1746
3 4CS4 AXZ 0.03427 0.42263 3.96825
4 4CS4 ANP 0.02762 0.42263 3.96825
5 2RKV ZBA 0.03903 0.41311 4.7619
6 2RKV COA 0.04186 0.40851 4.7619
7 5KIQ SIA GAL NAG FUC 0.001914 0.44156 5.55556
8 1B7H LYS NLE LYS 0.0115 0.44023 5.55556
9 3A5Z KAA 0.01015 0.43421 7.93651
10 5LFV SIA GAL NAG 0.004592 0.41749 7.93651
11 3F5A SIA GAL NAG 0.0002588 0.40884 9.52381
12 4DS0 A2G GAL NAG FUC 0.0008074 0.4485 11.1111
Pocket No.: 2; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U1B PAX 0.03886 0.40736 5.55556
2 5CCM 4ZX 0.04804 0.4137 12.6984
3 5CCM SAM 0.04065 0.4137 12.6984
4 4M1U MBG A2G 0.02077 0.41215 13.4921
Pocket No.: 3; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G51 AMO 0.04429 0.40059 11.1111
Pocket No.: 4; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CHG ANP 0.02549 0.40147 3.96825
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