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 A:1;
B:1;
Valid;
Valid;
none;
none;
submit data
1288.13 n/a [O+]1...
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 6 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 6 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 4 families.
1 4KBB - BGC GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC GAL SIA NGA GAL SIA; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA NGA GAL SIA 1 1
2 SIA GAL NGA GAL 0.77686 0.852459
3 GAL NGA GAL SIA 0.77686 0.852459
4 GAL BGC GAL SIA NGA SIA 0.76378 0.852459
5 BGC GAL SIA SIA GAL NGA 0.76378 0.852459
6 GAL BGC SIA 0.725 0.819672
7 SIA GAL BGC 0.725 0.819672
8 GLA GLC SIA 0.725 0.819672
9 BGC GAL SIA 0.725 0.819672
10 SIA GAL GLC 0.725 0.819672
11 BGC SIA GAL 0.725 0.819672
12 SIA BGC GAL 0.725 0.819672
13 GAL NGA GAL BGC SIA 0.704545 0.852459
14 GAL NGA SIA GAL BGC 0.704545 0.852459
15 BGC GAL SIA NGA GAL 0.704545 0.852459
16 SIA GAL BGC NGA GAL 0.704545 0.852459
17 SIA SIA GAL NGA GAL 0.696296 0.83871
18 GAL SIA NGA GAL SIA 0.679688 0.852459
19 SIA SIA GLA BGC 0.649254 0.83871
20 BGC SIA SIA GAL 0.649254 0.83871
21 MN0 GAL GLC 0.645669 0.790323
22 BGC GAL SIA NGA 0.617647 0.852459
23 GAL BGC SIA NGA 0.617647 0.852459
24 SIA GAL BGC NGA 0.617647 0.852459
25 NAG SIA GAL 0.617188 0.852459
26 SIA GAL NAG 0.617188 0.852459
27 SIA SIA GAL NGA GAL SIA 0.617021 0.83871
28 GAL SIA NGA GAL 0.616541 0.852459
29 SLT 0.614173 0.803279
30 NGA GAL SIA 0.609375 0.852459
31 SIA GAL A2G 0.609375 0.852459
32 NAG GAL NGC 0.585185 0.822581
33 SIA GAL NAG SIA 0.576642 0.83871
34 SIA GAL NGS 0.572464 0.785714
35 SIA GAL SIA BGC NGA 0.56 0.83871
36 SIA GAL SIA GLC NGA 0.56 0.83871
37 BGC GAL CEQ SLB NGA GAL SIA SIA 0.559748 0.779412
38 SIA GAL NAG FUC 0.553191 0.852459
39 SIA GLA NAG FUC 0.553191 0.852459
40 NAG FUC SIA GAL 0.553191 0.852459
41 SIA GAL NDG FUC 0.553191 0.852459
42 NDG FUC SIA GAL 0.553191 0.852459
43 FUC NDG GAL SIA 0.553191 0.852459
44 SIA GAL NAG GAL GLC 0.544218 0.83871
45 SIA GAL NAG GAL BGC 0.544218 0.83871
46 BGC GAL NAG SIA GAL 0.544218 0.83871
47 SIA GAL NDG SIA 0.542857 0.8125
48 SIA GAL MAG FUC 0.542253 0.822581
49 NGC GAL NGA POL AZI 0.530612 0.736111
50 SIA GAL 0.528 0.819672
51 4U2 0.518519 0.836066
52 SIA GAL NGA 0.518248 0.852459
53 SIA GLA NGS FUC 0.516556 0.785714
54 Z3Q GAL 5N6 0.506757 0.757143
55 4U0 0.496403 0.790323
56 SIA NAG GAL GAL 0.493056 0.83871
57 SIA 2FG NAG 0.489362 0.8
58 SIA 2FG 0.480916 0.769231
59 SIA GAL BGC 16C 0.478788 0.732394
60 5N6 GAL 0.477612 0.822581
61 BGC 18C GAL NGA SIA GAL 0.477528 0.732394
62 SIA SIA GAL 0.47482 0.83871
63 NGC MBG 0.473684 0.777778
64 NAG GAL SIA 0.471831 0.83871
65 BGC 18C GAL SIA 0.464286 0.732394
66 GAL TNR SIA 0.462585 0.825397
67 GAL NAG SIA GAL 0.46 0.83871
68 SIA GAL NAG GAL 0.46 0.83871
69 SIA NAG GAL 0.448276 0.8125
70 BGC GAL NAG GAL 0.430769 0.737705
71 GAL NAG GAL BGC 0.430769 0.737705
72 LAT NAG GAL 0.430769 0.737705
73 GAL NGA GLA BGC GAL 0.428571 0.737705
74 GAL SIA 0.428571 0.806452
75 4U1 0.421769 0.822581
76 SIA GAL SIA BGC NGA CEQ 0.41954 0.726027
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: 2
This union binding pocket(no: 1) in the query (biounit: 4kbb.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JFN UMA 0.007303 0.41456 5.88235
2 2WBV SIA 0.009906 0.40411 14.7059
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