Receptor
PDB id Resolution Class Description Source Keywords
1QNU 2.23 Å NON-ENZYME: TOXIN_VIRAL SHIGA-LIKE TOXIN I B SUBUNIT COMPLEXED WITH THE BRIDGED-STAR INHIBITOR ESCHERICHIA COLI O157:H7 TOXIN SUBNANOMOLAR INHIBITOR MULTIVALENT PROTEIN-CARBOHYDRRECOGNITION OB-FOLD
Ref.: SHIGA-LIKE TOXINS ARE NEUTRALIZED BY TAILORED MULTI CARBOHYDRATE LIGANDS. NATURE V. 403 669 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC GAL EMB GAL MEC H:1;
G:1;
J:1;
F:1;
I:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
706.648 n/a O=C(O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C4Q 1.52 Å NON-ENZYME: TOXIN_VIRAL MUTATED SHIGA-LIKE TOXIN B SUBUNIT (F30A/W34A) COMPLEXED WIT GB3 ANALOGUE ESCHERICHIA COLI TOXIN RECEPTOR BINDING PROTEIN-CARBOHYDRATE RECOGNITION O
Ref.: IDENTIFICATION OF THE PRIMARY RECEPTOR BINDING SITE SHIGA-LIKE TOXIN B SUBUNITS: STRUCTURES OF MUTATED SHIGA-LIKE TOXIN I B-PENTAMER WITH AND WITHOUT BOUN CARBOHYDRATE TO BE PUBLISHED
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 1QNU - GLC GAL EMB GAL MEC n/a n/a
2 1CQF - BGC GAL GLA n/a n/a
3 1D1I - BGC GAL GLA n/a n/a
4 1D1K - GLC GAL GLA n/a n/a
5 1C4Q - BGC GAL GLA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 2BOS - GLC NBU GAL GLA n/a n/a
2 1QNU - GLC GAL EMB GAL MEC n/a n/a
3 1CQF - BGC GAL GLA n/a n/a
4 1D1I - BGC GAL GLA n/a n/a
5 1D1K - GLC GAL GLA n/a n/a
6 1C4Q - BGC GAL GLA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 2BOS - GLC NBU GAL GLA n/a n/a
2 1QNU - GLC GAL EMB GAL MEC n/a n/a
3 1CQF - BGC GAL GLA n/a n/a
4 1D1I - BGC GAL GLA n/a n/a
5 1D1K - GLC GAL GLA n/a n/a
6 1C4Q - BGC GAL GLA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GAL EMB GAL MEC; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GAL EMB GAL MEC 1 1
2 GLC GLC GLC GLC BGC GLC GLC 0.512195 0.622642
3 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.512195 0.622642
4 MAN BMA BMA BMA BMA BMA BMA 0.512195 0.622642
5 BGC GAL NGA GAL 0.5 0.75
6 BGC GAL GLA NGA GAL 0.485149 0.75
7 BGC BGC BGC BGC BGC BGC BGC BGC 0.477778 0.622642
8 BGC GAL NAG GAL 0.474747 0.75
9 BGC GAL GLA 0.465909 0.622642
10 BGC GAL NGA 0.458333 0.75
11 BMA BMA BMA BMA GLA 0.452632 0.622642
12 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.452632 0.622642
13 BGC GAL GLA NGA 0.446602 0.75
14 BGC 5VQ GAL GLA 0.444444 0.666667
15 BGC GLC GLC GLC 0.442105 0.622642
16 GLC GLC GLC GLC GLC 0.442105 0.622642
17 BGC GAL NAG NAG GAL GAL 0.441441 0.77193
18 BGC GLC GLC 0.430108 0.622642
19 BGC GAL FUC GLA 0.43 0.641509
20 NAG GAL 0.428571 0.75
21 BGC GAL NAG 0.425743 0.75
22 BGC GAL FUC 0.421053 0.641509
23 GLC GAL BGC FUC 0.421053 0.641509
24 BGC GLA GAL 0.416667 0.622642
25 BGC GLC AGL GLC GLC GLC 0.415094 0.706897
26 GLC NBU GAL GLA 0.414894 0.672727
27 BMA BMA BMA BMA 0.414894 0.622642
28 GLC GAL NAG GAL FUC GLA 0.413793 0.736842
29 AAO 0.412281 0.661017
30 ARE 0.412281 0.661017
31 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.409524 0.660377
32 BGC BGC BGC BGC BGC XYS 0.409524 0.660377
33 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.409524 0.660377
34 NAG GAL BGC GAL 0.407767 0.75
35 BGC GAL NAG GAL FUC 0.40708 0.736842
36 NAG GAL GAL 0.40404 0.75
37 MGL GAL 0.402299 0.62963
38 GLC EDO GLC 0.4 0.660377
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GAL EMB GAL MEC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; 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: 1c4q.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; 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: 1c4q.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; 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: 1c4q.bio1) has 80 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; 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: 1c4q.bio1) has 65 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1C4Q; Ligand: BGC GAL GLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1c4q.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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