Receptor
PDB id Resolution Class Description Source Keywords
4RHS 1.92 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF GD2 BOUND PLTB SALMONELLA ENTERICA SUBSP. ENTERICA SETYPHI SUGAR BINDING MOTIF SUGAR BINDING SUGAR SUGAR BINDING PRO
Ref.: HOST ADAPTATION OF A BACTERIAL TOXIN FROM THE HUMAN SALMONELLA TYPHI. CELL(CAMBRIDGE,MASS.) V. 159 1290 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:202;
B:201;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
GAL SIA SIA G:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
760.652 n/a O=C(N...
View in 3D viewer
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: GAL SIA SIA; Similar ligands found: 54
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL SIA SIA 1 1
2 BGC GAL SIA SIA 0.754717 1
3 GAL SIA NGA GAL SIA SIA 0.723214 1
4 GAL NGA GAL SIA SIA 0.701754 1
5 GAL 5N6 0.697917 0.944444
6 2FG SIA 0.673684 0.877193
7 SLB SIA SIA SIA 0.659574 0.981132
8 SIA SIA SIA SIA SIA SIA SIA 0.659574 0.981132
9 SLB SIA SIA SIA SIA 0.659574 0.981132
10 SLB SIA SIA 0.659574 0.981132
11 SIA SIA 0.648936 0.981132
12 A2G GAL SIA 0.628571 0.981132
13 SIA SIA SIA 0.626263 0.981132
14 BGC GAL SIA NGA SIA 0.617886 1
15 NAG GAL SIA 0.607477 0.981132
16 GAL SIA NGA GAL SIA 0.607143 0.981132
17 GAL NAG FUC GAL SIA 0.596639 0.981132
18 GAL SIA NGA 0.587156 0.981132
19 NGA GAL SIA 0.580357 0.962264
20 GAL NGA GAL SIA 0.578947 0.981132
21 BGC CEQ GAL SLB NGA GAL SIA SIA 0.577778 0.854839
22 NAG FUC GAL SIA 0.57265 0.981132
23 NGS GAL SIA 0.568965 0.776119
24 SIA GAL NGA GAL 0.565217 0.981132
25 MBG NGC 0.563107 0.890909
26 NAG 2FG SIA 0.5625 0.912281
27 NAG GAL SIA SIA 0.560345 0.962963
28 NAG GAL NGC 0.556522 0.944444
29 NDG GAL SIA SIA 0.547009 0.928571
30 MAG FUC GAL SIA 0.546219 0.944444
31 BGC GAL GLA NGA GAL SIA 0.544715 0.981132
32 NGS FUC GLA SIA 0.539683 0.776119
33 BGC GAL SIA NGA GAL SIA 0.536585 0.981132
34 CEQ BGC NGA GAL SIA SIA 0.536232 0.815385
35 GLC GAL NGC 0.526316 0.907407
36 SIA CMO 0.516484 0.854545
37 GAL SIA NGA GAL 0.512605 0.962963
38 BGC GAL SIA NAG 0.504065 0.981132
39 GAL NAG GAL SIA 0.5 0.962963
40 GAL SIA 0.5 0.907407
41 BGC GAL SIA NGA GAL 0.496063 0.981132
42 BGC GAL SIA NGA GAL FUC 0.488889 0.981132
43 NGA POL GAL NGC AZI 0.484375 0.772727
44 BGC GAL SIA 0.478632 0.925926
45 NAG GAL PKM 0.471074 0.962963
46 Z3Q GAL 5N6 0.46875 0.825397
47 BGC 16C GAL SIA 0.461538 0.854839
48 MNA 0.457447 0.836364
49 BGC 18C GAL SIA 0.455172 0.854839
50 NAG SIA 0.445455 0.928571
51 BGC GAL NAG GAL SIA 0.422222 0.962963
52 NAG GAL NAG GAL SIA 0.414815 0.962963
53 SLB 0.410526 0.811321
54 SIA 0.410526 0.811321
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL SIA SIA; 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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