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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(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. 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 62 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 43 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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
4 5WHT - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGC GAL NGA POL AZI; Similar ligands found: 67
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 SIA GAL NAG GAL 0.636364 0.772727
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 NAG SIA GAL 0.613445 0.784615
10 GAL BGC SIA 0.6 0.78125
11 GLA GLC SIA 0.6 0.78125
12 BGC GAL SIA 0.6 0.78125
13 SIA GAL GLC 0.6 0.78125
14 SIA GAL BGC 0.6 0.78125
15 BGC SIA GAL 0.6 0.78125
16 SIA GAL NAG SIA 0.595238 0.772727
17 SIA GAL NAG 0.585366 0.776119
18 BGC GAL SIA SIA GAL NGA 0.583333 0.784615
19 BGC GAL SIA NGA GAL SIA 0.583333 0.784615
20 SIA GAL NDG SIA 0.570312 0.776119
21 SIA GAL MAG FUC 0.569231 0.757576
22 SIA SIA GAL NGA GAL SIA 0.566176 0.772727
23 SIA GAL NGS 0.565891 0.666667
24 SIA SIA GAL NGA GAL 0.562044 0.772727
25 SIA GAL NDG FUC 0.557252 0.784615
26 FUC NDG GAL SIA 0.557252 0.784615
27 SIA GLA NAG FUC 0.557252 0.784615
28 NAG FUC SIA GAL 0.557252 0.784615
29 NDG FUC SIA GAL 0.557252 0.784615
30 SIA GAL NAG FUC 0.557252 0.784615
31 GAL NGA GAL SIA 0.550388 0.772727
32 GAL SIA NGA GAL 0.550388 0.784615
33 SIA GAL NGA GAL 0.550388 0.784615
34 GAL SIA 0.54386 0.78125
35 BGC SIA SIA GAL 0.537313 0.772727
36 SIA SIA GLA BGC 0.537313 0.772727
37 GAL NGA GAL BGC SIA 0.532847 0.784615
38 SIA GAL BGC NGA GAL 0.532847 0.784615
39 GAL NGA SIA GAL BGC 0.532847 0.784615
40 BGC GAL SIA NGA GAL 0.532847 0.784615
41 BGC GAL CEQ SLB NGA GAL SIA SIA 0.522876 0.702703
42 SIA GLA NGS FUC 0.51773 0.666667
43 SIA 2FG NAG 0.511628 0.73913
44 GAL TNR SIA 0.511278 0.80303
45 SIA GAL 0.508475 0.753846
46 4U2 0.507937 0.769231
47 SIA GAL BGC 16C 0.506579 0.75
48 SIA 2FG 0.504202 0.735294
49 BGC 18C GAL SIA 0.5 0.75
50 SIA GAL NGA 0.496124 0.784615
51 SLT 0.496063 0.765625
52 BGC GAL SIA NGA 0.485507 0.784615
53 GAL BGC SIA NGA 0.485507 0.784615
54 SIA GAL BGC NGA 0.485507 0.784615
55 SIA SIA GAL 0.484375 0.772727
56 SIA NAG GAL GAL 0.459854 0.772727
57 BGC 18C GAL NGA SIA GAL 0.458824 0.75
58 SIA NAG GAL 0.455224 0.776119
59 BGC GAL NAG SIA GAL 0.452055 0.772727
60 SIA GAL NAG GAL GLC 0.452055 0.772727
61 SIA GAL NAG GAL BGC 0.452055 0.772727
62 SIA GAL SIA GLC NGA 0.440789 0.772727
63 SIA GAL SIA BGC NGA 0.440789 0.772727
64 NAG GAL SIA 0.437037 0.772727
65 GAL NAG SIA GAL 0.43662 0.772727
66 SIA GAL SIA BGC NGA CEQ 0.414634 0.697368
67 MN0 0.403509 0.69697
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 with APoc: 29
This union binding pocket(no: 1) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3O5N BR0 None
2 6BJO DUY None
3 3A5Y KAA 1.5873
4 1V5Y 4HC 2.38095
5 1V5Y FMN 2.38095
6 4XMF HSM 3.1746
7 4CS4 ANP 3.96825
8 4CS4 AXZ 3.96825
9 2RKV ZBA 4.7619
10 2RKV COA 4.7619
11 5KIQ SIA GAL NAG FUC 5.55556
12 1B7H LYS NLE LYS 5.55556
13 5DEY 59T 5.55556
14 1NN5 2DT 6.34921
15 1NN5 ANP 6.34921
16 2GMV UN8 7.14286
17 3E9I XAH 7.14286
18 6AR9 3L4 7.14286
19 3A5Z KAA 7.93651
20 5LFV SIA GAL NAG 7.93651
21 3F5A SIA GAL NAG 9.52381
22 4MOP 2H5 10.3175
23 4DS0 A2G GAL NAG FUC 11.1111
24 1G51 AMO 11.1111
25 5N6C NAD 14.2857
26 4Z87 GDP 14.2857
27 5TZO 7V7 15.0794
28 6C4N NAP 19.8413
29 5WHU SIA GAL 36.5079
Pocket No.: 2; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found with APoc: 11
This union binding pocket(no: 2) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 2.38095
2 5WGR FAD 5.55556
3 1U1B PAX 5.55556
4 5O96 SAM 6.34921
5 3T4L ZEA 6.34921
6 6CI9 NAP 9.52381
7 5OVL NAP 10.3175
8 5CCM SAM 12.6984
9 5CCM 4ZX 12.6984
10 4M1U MBG A2G 13.4921
11 3IWD M2T 25.8065
Pocket No.: 3; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5D63 FUC GAL GLA 3.96825
Pocket No.: 4; Query (leader) PDB : 3DWQ; Ligand: NGC GAL NGA POL AZI; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 3dwq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4YEF 4CQ None
2 2CHG ANP 3.96825
3 6CEN ACE GLY VAL NLE ARG ILE NH2 7.93651
4 2P3I MNA 10.3175
5 5U5G NAP 10.3175
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