Receptor
PDB id Resolution Class Description Source Keywords
6TYQ 1.88 Å NON-ENZYME: TOXIN_VIRAL SALMONELLA TYPHI PLTB HOMOPENTAMER WITH NEU-5NAC-9OAC-ALPHA- BETA-1-4-GLCNAC GLYCANS SALMONELLA TYPHI PLTB TOXIN
Ref.: THE ROLE OF 9-O-ACETYLATED GLYCAN RECEPTOR MOIETIES TYPHOID TOXIN BINDING AND INTOXICATION. PLOS PATHOG. V. 16 08336 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG GAL 5N6 G:1;
F:1;
H:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
715.635 n/a O=C(O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6TYQ 1.88 Å NON-ENZYME: TOXIN_VIRAL SALMONELLA TYPHI PLTB HOMOPENTAMER WITH NEU-5NAC-9OAC-ALPHA- BETA-1-4-GLCNAC GLYCANS SALMONELLA TYPHI PLTB TOXIN
Ref.: THE ROLE OF 9-O-ACETYLATED GLYCAN RECEPTOR MOIETIES TYPHOID TOXIN BINDING AND INTOXICATION. PLOS PATHOG. V. 16 08336 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6TYO - NAG GAL PKM n/a n/a
2 6TYQ - NAG GAL 5N6 n/a n/a
3 6TYN - NAG GAL 5N6 n/a n/a
4 4RHS - GAL SIA SIA n/a n/a
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 44 families.
1 6TYO - NAG GAL PKM n/a n/a
2 6TYQ - NAG GAL 5N6 n/a n/a
3 6TYN - NAG GAL 5N6 n/a n/a
4 4RHS - GAL SIA SIA n/a n/a
5 5WHT - SIA C11 H19 N O9 CC(=O)N[C@....
6 6P4N - NAG GAL SIA n/a n/a
7 6P4T - NAG GAL SIA n/a n/a
8 6P4Q - NAG GAL SIA n/a n/a
9 6P4M - NAG GAL SIA n/a n/a
10 6P4R - NAG GAL SIA 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: NAG GAL 5N6; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL 5N6 1 1
2 NAG GAL NAG GAL SIA 0.741379 0.981481
3 BGC GAL SIA 0.719626 0.944444
4 BGC GAL NAG GAL SIA 0.650406 0.981481
5 NAG GAL SIA 0.605263 0.962963
6 GAL NAG GAL SIA 0.591667 0.981481
7 NAG GAL SIA SIA 0.560976 0.981481
8 NAG GAL NGC 0.557377 0.927273
9 GAL 5N6 0.553571 0.962963
10 NGS GAL SIA 0.531746 0.764706
11 NAG GAL PKM 0.524194 0.945455
12 C4W NAG FUC BMA MAN NAG GAL SIA 0.506667 0.854839
13 NAG G6S 0.504762 0.705882
14 GAL SIA 0.504587 0.925926
15 NDG GAL SIA SIA 0.5 0.946429
16 BGC GAL SIA NGA GAL 0.5 0.962963
17 Z3Q GAL 5N6 0.496241 0.84127
18 SIA GAL NGA GAL 0.492188 0.962963
19 GAL NGA GAL SIA 0.492188 0.962963
20 A2G GAL SIA 0.479675 0.962963
21 BGC GAL GLA NGA GAL SIA 0.477941 0.962963
22 NAG FUC GAL SIA 0.477273 0.962963
23 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.475309 0.854839
24 NAG GAL 0.474747 0.833333
25 BGC GAL SIA NAG 0.473684 0.962963
26 BGC GAL SIA NGA GAL SIA 0.470588 0.962963
27 GAL SIA NGA GAL 0.469231 0.981481
28 BGC GAL SIA SIA 0.459259 0.945455
29 GAL SIA NGA GAL SIA 0.458015 0.962963
30 NGA GAL SIA 0.457364 0.944444
31 NAG SIA 0.452991 0.912281
32 BGC GAL SIA NGA GAL FUC 0.452055 0.962963
33 GAL SIA NGA 0.448819 0.962963
34 NAG GAL GAL 0.448598 0.833333
35 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.445205 0.946429
36 NGS FUC GLA SIA 0.443662 0.764706
37 GAL NGA GAL SIA SIA 0.443662 0.945455
38 GLC GAL NGC 0.434109 0.890909
39 NAG 2FG SIA 0.430769 0.896552
40 NAG GAL NAG GAL NAG GAL 0.429825 0.907407
41 NAG GAL NAG GAL 0.429825 0.888889
42 BGC GAL SIA NGA SIA 0.428571 0.945455
43 2FG SIA 0.428571 0.862069
44 GAL NAG FUC GAL SIA 0.425532 0.962963
45 MAG FUC GAL SIA 0.423358 0.927273
46 NAG NAG MAN MAN MAN 0.419355 0.888889
47 NAG BMA MAN MAN MAN MAN 0.418033 0.833333
48 GAL SIA NGA GAL SIA SIA 0.416667 0.945455
49 SIA CMO 0.40566 0.872727
50 NGA POL GAL NGC AZI 0.405594 0.761194
51 BGC 16C GAL SIA 0.401274 0.870968
52 NAG BMA MAN MAN NAG GAL NAG GAL 0.4 0.907407
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL 5N6; 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 : 6TYQ; Ligand: NAG GAL 5N6; 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: 6tyq.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6TYQ; Ligand: NAG GAL 5N6; 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: 6tyq.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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