Receptor
PDB id Resolution Class Description Source Keywords
3HMY 2 Å EC: 3.4.24.68 CRYSTAL STRUCTURE OF HCR/T COMPLEXED WITH GT2 CLOSTRIDIUM TETANI TETANUS NEUROTOXIN GT2 GANGLIOSIDE CARBOHYDRATE BINDING PDISULFIDE BOND HYDROLASE METAL-BINDING METALLOPROTEASE NEUROTOXIN PROTEASE TOXIN
Ref.: GANGLIOSIDES AS HIGH AFFINITY RECEPTORS FOR TETANUS NEUROTOXIN. J.BIOL.CHEM. V. 284 26569 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1400;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
SIA SIA SIA B:1;
 Valid;
 none;
 submit data
872.76 n/a O=C(N...
SO4 A:1401;
A:1402;
A:1403;
A:1404;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DLL 1.8 Å EC: 3.4.24.68 THE HC FRAGEMENT OF TETANUS TOXIN COMPLEXED WITH LACTOSE CLOSTRIDIUM TETANI BETA TREFOIL JELLY ROLL TOXIN
Ref.: THE STRUCTURES OF THE H(C) FRAGMENT OF TETANUS TOXI CARBOHYDRATE SUBUNIT COMPLEXES PROVIDE INSIGHT INTO GANGLIOSIDE BINDING. J.BIOL.CHEM. V. 275 8889 2000
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
2 1YYN - BGC GLA SIA SIA n/a n/a
3 1DLL - BGC GAL n/a n/a
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
2 1YYN - BGC GLA SIA SIA n/a n/a
3 1DLL - BGC GAL n/a n/a
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
7 1YXW - TYR GLU TRP n/a n/a
8 3HN1 - SIA SIA n/a n/a
9 1DIW - GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1FV3 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
2 1YYN - BGC GLA SIA SIA n/a n/a
3 1DLL - BGC GAL n/a n/a
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC CEQ GAL SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SIA SIA SIA; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA SIA SIA 1 1
2 SIA SIA SIA SIA SIA SIA SIA 0.729412 1
3 SLB SIA SIA SIA 0.729412 1
4 SLB SIA SIA SIA SIA 0.729412 1
5 SLB SIA SIA 0.729412 1
6 SIA SIA 0.717647 1
7 GAL SIA SIA 0.626263 0.981132
8 SIA CMO 0.6125 0.87037
9 BGC GAL SIA SIA 0.552632 0.981132
10 MNA 0.542169 0.851852
11 GAL SIA NGA GAL SIA SIA 0.520661 0.981132
12 GAL NGA GAL SIA SIA 0.516393 0.981132
13 BGC GAL SIA NGA SIA 0.496063 0.981132
14 2FG SIA 0.485149 0.859649
15 GAL SIA 0.484536 0.888889
16 NAG SIA 0.470588 0.910714
17 CEQ BGC NGA GAL SIA SIA 0.460432 0.8
18 SLB 0.453488 0.826923
19 SIA 0.453488 0.826923
20 BGC CEQ GAL SLB NGA GAL SIA SIA 0.446809 0.83871
21 MN0 0.43956 0.818182
22 GAL SIA NGA 0.438596 0.962264
23 MAG FUC GAL SIA 0.434426 0.962264
24 A2G GAL SIA 0.433628 0.962264
25 NAG 2FG SIA 0.431034 0.894737
26 CNP 0.430108 0.767857
27 NAG GAL SIA 0.429825 0.962264
28 BGC GAL SIA 0.426087 0.907407
29 NGA GAL SIA 0.423729 0.980769
30 SID 0.421053 0.785714
31 WIA SIA 0.415094 0.862069
32 GAL SIA NGA GAL SIA 0.413223 0.962264
33 SIA GAL NGA GAL 0.413223 0.962264
34 NXD 0.412371 0.793103
35 NAG FUC GAL SIA 0.41129 0.962264
36 MBG NGC 0.407407 0.907407
37 NGS GAL SIA 0.406504 0.761194
38 MUS 0.405405 0.79661
39 GAL NAG FUC GAL SIA 0.403101 0.962264
40 6KL 0.402174 0.807018
41 GAL NGA GAL SIA 0.401639 0.962264
42 GAL SIA NGA GAL 0.401639 0.944444
43 GAL NAG GAL SIA 0.401639 0.944444
44 GAL 5N6 0.4 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: SIA SIA SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback