Receptor
PDB id Resolution Class Description Source Keywords
3R4S 2.15 Å EC: 3.4.24.69 CELL ENTRY OF BOTULINUM NEUROTOXIN TYPE C IS DEPENDENT UPON INTERACTION WITH TWO GANGLIOSIDE MOLECULES CLOSTRIDIUM BOTULINUM BOTULINUM TOXINS GANGLIOSIDES HYDROLASE
Ref.: THE BIOLOGICAL ACTIVITY OF BOTULINUM NEUROTOXIN TYP DEPENDENT UPON NOVEL TYPES OF GANGLIOSIDE BINDING S MOL.MICROBIOL. V. 81 143 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA A:6859;
B:6859;
Valid;
Valid;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
SLB A:6875;
B:6875;
Valid;
Valid;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R4S 2.15 Å EC: 3.4.24.69 CELL ENTRY OF BOTULINUM NEUROTOXIN TYPE C IS DEPENDENT UPON INTERACTION WITH TWO GANGLIOSIDE MOLECULES CLOSTRIDIUM BOTULINUM BOTULINUM TOXINS GANGLIOSIDES HYDROLASE
Ref.: THE BIOLOGICAL ACTIVITY OF BOTULINUM NEUROTOXIN TYP DEPENDENT UPON NOVEL TYPES OF GANGLIOSIDE BINDING S MOL.MICROBIOL. V. 81 143 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3R4S - SLB C11 H19 N O9 CC(=O)N[C@....
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 3R4S - SLB C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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 = 0.3 mM GAL SIA NGA GAL SIA n/a n/a
5 2VU9 - GAL BGC GAL SIA NGA 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
Ligand no: 1; Ligand: SIA; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SLB 1 1
2 SIA 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 AXP 0.470588 0.788462
21 EQP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SIA GAL 0.463415 0.86
24 SID 0.459459 0.82
25 SIA SIA SIA 0.453488 0.826923
26 MUS 0.449438 0.796296
27 NXD 0.447368 0.792453
28 SIA WIA 0.447059 0.767857
29 SIA 2FG 0.447059 0.796296
30 SLT 0.44086 0.877551
31 KDO 0.435484 0.704545
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 BGC GAL SIA 0.402062 0.86
41 GAL BGC SIA 0.402062 0.86
42 BGC SIA GAL 0.402062 0.86
43 GLA GLC SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 DAN 0.4 0.911111
47 4AM 0.4 0.833333
Ligand no: 2; Ligand: SLB; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 SLB 1 1
2 SIA 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 NGE 0.754386 0.933333
7 MNA 0.629032 0.895833
8 79J 0.615385 0.934783
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 FSI 0.515152 0.895833
17 6KL 0.5 0.807692
18 SFJ 0.5 0.875
19 MN0 0.485714 0.895833
20 AXP 0.470588 0.788462
21 EQP 0.470588 0.788462
22 GAL SIA 0.463415 0.86
23 SIA GAL 0.463415 0.86
24 SID 0.459459 0.82
25 SIA SIA SIA 0.453488 0.826923
26 MUS 0.449438 0.796296
27 NXD 0.447368 0.792453
28 SIA WIA 0.447059 0.767857
29 SIA 2FG 0.447059 0.796296
30 SLT 0.44086 0.877551
31 KDO 0.435484 0.704545
32 SIA NAG 0.430233 0.781818
33 4U0 0.427083 0.86
34 4U2 0.425532 0.843137
35 BND 0.416667 0.807692
36 SKD 0.414286 0.875
37 SIA SIA GAL 0.410526 0.811321
38 4U1 0.408163 0.826923
39 E3M 0.402778 0.606061
40 BGC GAL SIA 0.402062 0.86
41 GAL BGC SIA 0.402062 0.86
42 BGC SIA GAL 0.402062 0.86
43 GLA GLC SIA 0.402062 0.86
44 SIA GAL BGC 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 DAN 0.4 0.911111
47 4AM 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R4S; Ligand: 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: 3r4s.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R4S; Ligand: SLB; 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: 3r4s.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3R4S; Ligand: SLB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3r4s.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3R4S; Ligand: SIA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3r4s.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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