Receptor
PDB id Resolution Class Description Source Keywords
3DWP 2.2 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF THE B-SUBUNIT OF THE AB5 TOXIN FROM E. COLI WITH NEU5GC 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:128;
B:128;
C:128;
D:128;
E:128;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
NGC A:127;
B:127;
C:127;
D:127;
E:127;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
submit data
325.269 C11 H19 N O10 C1[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 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; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 NGE 1 1
2 NGC 1 1
3 18D 0.793103 0.934783
4 SIA 0.754386 0.933333
5 SLB 0.754386 0.933333
6 42D 0.704918 0.857143
7 MN0 0.630769 0.916667
8 KDM 0.55 0.704545
9 KDN 0.55 0.704545
10 79J 0.486111 0.875
11 MNA 0.471429 0.877551
12 NGC MBG 0.45977 0.862745
13 SLB SIA 0.440476 0.811321
14 SIA SIA 0.440476 0.811321
15 CNP 0.44 0.82
16 SIA SIA SIA SIA SIA SIA SIA 0.435294 0.811321
17 SLB SIA SIA 0.435294 0.811321
18 KDO 0.421875 0.688889
19 MN0 GAL GLC 0.414141 0.88
20 PH5 0.413793 0.846154
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: 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: NGC GAL NGA POL 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: NGC GAL NGA POL 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: NGC GAL NGA POL 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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