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