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. 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@...
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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: NGC; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 NGE 1 1
2 NGC 1 1
3 18D 0.793103 0.934783
4 SLB 0.754386 0.933333
5 SIA 0.754386 0.933333
6 42D 0.704918 0.857143
7 MN0 0.630769 0.916667
8 KDN 0.55 0.704545
9 KDM 0.55 0.704545
10 79J 0.486111 0.875
11 MNA 0.471429 0.877551
12 MBG NGC 0.45977 0.862745
13 SIA CMO 0.444444 0.86
14 SIA SIA 0.440476 0.811321
15 CNP 0.44 0.82
16 SLB SIA SIA SIA SIA 0.435294 0.811321
17 SLB SIA SIA SIA 0.435294 0.811321
18 SLB SIA SIA 0.435294 0.811321
19 SIA SIA SIA SIA SIA SIA SIA 0.435294 0.811321
20 KDO 0.421875 0.688889
21 GLC GAL NGC 0.414141 0.88
22 PH5 0.413793 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: NGC; Similar ligands found: 3
No: Ligand Similarity coefficient
1 SFJ 0.9436
2 DAN 0.9350
3 SID 0.8600
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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