Receptor
PDB id Resolution Class Description Source Keywords
4KBB 2.3 Å EC: 3.4.24.69 STRUCTURE OF BOTULINUM NEUROTOXIN B BINDING DOMAIN IN COMPLE BOTH SYNAPTOTAGMIN II AND GD1A CLOSTRIDIUM BOTULINUM TOXIN BINDING DOMAIN SYNAPTOTAGMIN AND GANGLIOSIDE SIGNALIPROTEIN-TOXIN COMPLEX
Ref.: STRUCTURE OF DUAL RECEPTOR BINDING TO BOTULINUM NEU B. NAT COMMUN V. 4 2058 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL SIA NGA GAL SIA F:1;
E:1;
 Valid;
Valid;
 none;
none;
 submit data
1288.13 n/a O=C(N...
CL B:1300;
A:1300;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
MG B:1301;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KBB 2.3 Å EC: 3.4.24.69 STRUCTURE OF BOTULINUM NEUROTOXIN B BINDING DOMAIN IN COMPLE BOTH SYNAPTOTAGMIN II AND GD1A CLOSTRIDIUM BOTULINUM TOXIN BINDING DOMAIN SYNAPTOTAGMIN AND GANGLIOSIDE SIGNALIPROTEIN-TOXIN COMPLEX
Ref.: STRUCTURE OF DUAL RECEPTOR BINDING TO BOTULINUM NEU B. NAT COMMUN V. 4 2058 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KBB - BGC GAL SIA NGA GAL SIA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KBB - BGC GAL SIA NGA GAL SIA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KBB - BGC GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL SIA NGA GAL SIA; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA NGA GAL SIA 1 1
2 BGC GAL SIA NGA GAL 0.917431 1
3 GAL NGA GAL SIA 0.895238 1
4 BGC GAL GLA NGA GAL SIA 0.849558 1
5 GAL SIA NGA GAL SIA 0.842593 1
6 BGC GAL SIA NAG 0.80531 1
7 BGC GAL SIA NGA GAL FUC 0.803279 1
8 GAL NGA GAL SIA SIA 0.789916 0.981132
9 SIA GAL NGA GAL 0.761062 1
10 GAL SIA NGA GAL SIA SIA 0.752066 0.981132
11 BGC GAL SIA SIA 0.737288 0.981132
12 GLC GAL NGC 0.723214 0.924528
13 BGC GAL SIA NGA SIA 0.716535 0.981132
14 NAG GAL SIA 0.705357 1
15 A2G GAL SIA 0.696429 1
16 BGC CEQ GAL SLB NGA GAL SIA SIA 0.693431 0.83871
17 GAL SIA NGA GAL 0.658333 0.981132
18 NAG GAL NGC 0.65 0.962264
19 GAL NAG FUC GAL SIA 0.645669 1
20 GAL SIA NGA 0.641026 1
21 NAG GAL SIA SIA 0.639344 0.981132
22 NGS GAL SIA 0.634146 0.787879
23 NGA GAL SIA 0.633333 0.980769
24 NAG FUC GAL SIA 0.624 1
25 MAG FUC GAL SIA 0.624 0.962264
26 BGC GAL SIA 0.613445 0.943396
27 NDG GAL SIA SIA 0.612903 0.945455
28 BGC GAL NAG GAL SIA 0.598485 0.981132
29 BGC 18C GAL SIA NGA GAL 0.593548 0.83871
30 NGA POL GAL NGC AZI 0.583333 0.784615
31 NAG GAL PKM 0.576 0.981132
32 Z3Q GAL 5N6 0.568182 0.83871
33 NGS FUC GLA SIA 0.566176 0.787879
34 NAG 2FG SIA 0.552 0.928571
35 2FG SIA 0.547826 0.892857
36 GAL NAG GAL SIA 0.542636 0.981132
37 GAL 5N6 0.542373 0.962264
38 GAL SIA SIA 0.536585 0.981132
39 BGC 16C GAL SIA 0.530201 0.83871
40 MBG NGC 0.525424 0.907407
41 NAG GAL NAG GAL SIA 0.521739 0.981132
42 CEQ BGC NGA GAL SIA SIA 0.519737 0.8
43 BGC 18C GAL SIA 0.513158 0.83871
44 BGC GAL NAG GAL 0.491228 0.865385
45 BGC GAL GLA NGA GAL 0.487179 0.865385
46 BGC GAL NGA GAL 0.486726 0.865385
47 NAG GAL 5N6 0.470588 0.962963
48 BGC GAL NAG GAL FUC 0.440945 0.884615
49 GAL SIA 0.433333 0.924528
50 SIA CMO 0.427273 0.87037
51 BGC GAL NAG 0.423729 0.865385
52 C4W NAG FUC BMA MAN NAG GAL SIA 0.418182 0.852459
53 BGC GAL GLA NGA 0.418033 0.865385
54 BGC GAL NAG GAL FUC FUC 0.416667 0.903846
55 GLC GAL NAG GAL FUC GLA 0.413534 0.884615
56 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.412903 0.945455
57 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.411429 0.852459
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC 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 : 4KBB; Ligand: BGC 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: 4kbb.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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