Receptor
PDB id Resolution Class Description Source Keywords
6TYO 2.04 Å NON-ENZYME: TOXIN_VIRAL SALMONELLA TYPHI PLTB HOMOPENTAMER WITH NEU-5NAC-4OAC-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 PKM I:1;
J:1;
H:1;
F:1;
G:1;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
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 PKM; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL PKM 1 1
2 NAG GAL SIA 0.782178 0.981132
3 NAG GAL NGC 0.731481 0.944444
4 NGS GAL SIA 0.652174 0.776119
5 A2G GAL SIA 0.612613 0.981132
6 GAL NGA GAL SIA 0.59322 0.981132
7 GAL SIA NGA GAL SIA 0.579832 0.981132
8 BGC GAL SIA SIA 0.577236 0.962963
9 BGC GAL SIA NGA GAL SIA 0.576 0.981132
10 NAG FUC GAL SIA 0.57377 0.981132
11 GLC GAL NGC 0.568965 0.907407
12 NGA GAL SIA 0.567797 0.962264
13 NAG GAL NAG GAL SIA 0.566929 0.962963
14 NAG GAL SIA SIA 0.561983 0.962963
15 BGC GAL GLA NGA GAL SIA 0.559055 0.981132
16 NDG GAL SIA SIA 0.536585 0.963636
17 GAL NGA GAL SIA SIA 0.530303 0.962963
18 NAG GAL 5N6 0.524194 0.945455
19 MAG FUC GAL SIA 0.52381 0.944444
20 BGC GAL SIA NGA GAL 0.523077 0.981132
21 GAL NAG FUC GAL SIA 0.523077 0.981132
22 GAL SIA NGA GAL SIA SIA 0.522727 0.962963
23 BGC GAL SIA NAG 0.507812 0.981132
24 NGS FUC GLA SIA 0.507463 0.776119
25 SIA GAL NGA GAL 0.504 0.981132
26 NGA POL GAL NGC AZI 0.5 0.772727
27 MBG NGC 0.495575 0.890909
28 BGC GAL NAG GAL SIA 0.492537 0.962963
29 2FG SIA 0.491071 0.877193
30 NAG 2FG SIA 0.487805 0.912281
31 GAL SIA NGA 0.483607 0.981132
32 BGC GAL SIA 0.483607 0.925926
33 BGC GAL SIA NGA GAL FUC 0.482269 0.981132
34 GAL SIA NGA GAL 0.480315 0.962963
35 BGC 16C GAL SIA 0.47619 0.854839
36 GAL 5N6 0.474138 0.944444
37 GAL SIA SIA 0.471074 0.962963
38 Z3Q GAL 5N6 0.462687 0.825397
39 NAG GAL GAL 0.461538 0.849057
40 BGC 18C GAL SIA 0.46 0.854839
41 BGC GAL SIA NGA SIA 0.457746 0.962963
42 BGC CEQ GAL SLB NGA GAL SIA SIA 0.453947 0.825397
43 NAG GAL 0.444444 0.849057
44 NAG GAL NAG 0.440367 0.90566
45 NAG GAL NAG GAL 0.428571 0.90566
46 NAG GAL NAG GAL NAG GAL 0.428571 0.924528
47 GAL NAG GAL SIA 0.424242 0.962963
48 NAG GAL UNU 0.408696 0.888889
49 79J 0.40566 0.867925
50 NAG BMA MAN MAN MAN MAN 0.404959 0.849057
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL PKM; 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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