Receptor
PDB id Resolution Class Description Source Keywords
5TPC 2 Å EC: 3.4.24.69 BINDING DOMAIN OF BONT/A COMPLEXED WITH GANGLIOSIDE CLOSTRIDIUM BOTULINUM BINDING DOMAIN LECTIN GANGLIOSIDE BINDING HYDROLASE
Ref.: GLYCANS CONFER SPECIFICITY TO THE RECOGNITION OF GA RECEPTORS BY BOTULINUM NEUROTOXIN A. J. AM. CHEM. SOC. V. 139 218 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL SIA NGA GAL SIA B:1;
 Valid;
 none;
 Kd = 1 mM
1125.99 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TPC 2 Å EC: 3.4.24.69 BINDING DOMAIN OF BONT/A COMPLEXED WITH GANGLIOSIDE CLOSTRIDIUM BOTULINUM BINDING DOMAIN LECTIN GANGLIOSIDE BINDING HYDROLASE
Ref.: GLYCANS CONFER SPECIFICITY TO THE RECOGNITION OF GA RECEPTORS BY BOTULINUM NEUROTOXIN A. J. AM. CHEM. SOC. V. 139 218 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5TPC Kd = 1 mM GAL SIA NGA GAL SIA n/a n/a
2 2VU9 - BGC GAL SIA NGA GAL SIA 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 7 families.
1 5TPC Kd = 1 mM GAL SIA NGA GAL SIA n/a n/a
2 2VU9 - BGC GAL SIA NGA GAL SIA n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1YXW - TYR GLU TRP n/a n/a
2 3HN1 - SIA SIA n/a n/a
3 1DIW - GAL C6 H12 O6 C([C@@H]1[....
4 5TPC Kd = 1 mM GAL SIA NGA GAL SIA n/a n/a
5 2VU9 - BGC GAL SIA NGA GAL SIA n/a n/a
6 3R4S - SLB C11 H19 N O9 CC(=O)N[C@....
7 3OBT - SLB C11 H19 N O9 CC(=O)N[C@....
8 3RSJ - GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL SIA NGA GAL SIA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL SIA NGA GAL SIA 1 1
2 SIA GAL NGA GAL 0.881188 1
3 GAL SIA NGA GAL SIA SIA 0.87963 0.981132
4 BGC GAL SIA NGA GAL SIA 0.842593 1
5 GAL NGA GAL SIA 0.826923 1
6 BGC GAL GLA NGA GAL SIA 0.769912 1
7 BGC GAL SIA NGA GAL 0.769912 1
8 GAL SIA NGA 0.759615 1
9 A2G GAL SIA 0.757282 1
10 GAL NGA GAL SIA SIA 0.74359 0.981132
11 NAG GAL SIA 0.716981 1
12 GAL SIA NGA GAL 0.696429 0.981132
13 GAL NAG FUC GAL SIA 0.694915 1
14 NAG GAL SIA SIA 0.690265 0.981132
15 NAG FUC GAL SIA 0.686957 1
16 NGA GAL SIA 0.684685 0.980769
17 BGC GAL SIA SIA 0.675214 0.981132
18 BGC GAL SIA NGA GAL FUC 0.674603 1
19 BGC GAL SIA NAG 0.666667 1
20 BGC CEQ GAL SLB NGA GAL SIA SIA 0.664179 0.83871
21 MAG FUC GAL SIA 0.65812 0.962264
22 NAG GAL NGC 0.657895 0.962264
23 NDG GAL SIA SIA 0.646552 0.945455
24 GLC GAL NGC 0.642857 0.924528
25 NGS GAL SIA 0.641026 0.787879
26 NGA POL GAL NGC AZI 0.626016 0.784615
27 BGC GAL SIA NGA SIA 0.607692 0.981132
28 GAL SIA SIA 0.607143 0.981132
29 NGS FUC GLA SIA 0.606299 0.787879
30 GAL 5N6 0.601852 0.962264
31 Z3Q GAL 5N6 0.596774 0.83871
32 NAG 2FG SIA 0.594828 0.928571
33 2FG SIA 0.59434 0.892857
34 GAL NAG GAL SIA 0.583333 0.981132
35 NAG GAL PKM 0.579832 0.981132
36 MBG NGC 0.568807 0.907407
37 BGC 18C GAL SIA NGA GAL 0.545455 0.83871
38 BGC GAL SIA 0.537815 0.943396
39 BGC GAL NAG GAL SIA 0.530303 0.981132
40 BGC 16C GAL SIA 0.520833 0.83871
41 BGC 18C GAL SIA 0.513699 0.83871
42 NAG GAL NAG GAL SIA 0.511278 0.981132
43 CEQ BGC NGA GAL SIA SIA 0.489933 0.8
44 GAL SIA 0.468468 0.924528
45 SIA CMO 0.465347 0.87037
46 NAG GAL 5N6 0.458015 0.962963
47 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.438356 0.945455
48 SIA SIA 0.422414 0.962264
49 NAG SIA 0.420168 0.910714
50 SLB SIA SIA SIA 0.418803 0.962264
51 SIA SIA SIA SIA SIA SIA SIA 0.418803 0.962264
52 SLB SIA SIA SIA SIA 0.418803 0.962264
53 SLB SIA SIA 0.418803 0.962264
54 MNA 0.413462 0.851852
55 SIA SIA SIA 0.413223 0.962264
56 BGC GAL NAG GAL 0.412281 0.865385
57 BGC GAL GLA NGA GAL 0.410256 0.865385
58 BGC GAL NGA GAL 0.40708 0.865385
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL SIA NGA GAL 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 : 5TPC; Ligand: GAL SIA NGA GAL SIA; 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: 5tpc.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback