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 A:4;
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 GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ 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 GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ 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 GAL CEQ SLB NGA GAL SIA SIA n/a n/a
2 1YYN - SIA SIA GLA BGC n/a n/a
3 1DLL - LAT C12 H22 O11 C([C@@H]1[....
4 1D0H - A2G C8 H15 N O6 CC(=O)N[C@....
5 1FV2 - BGC GAL CEQ SLB NGA GAL SIA SIA n/a n/a
6 3HMY - SIA SIA SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIA SIA SIA; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA SIA SIA 1 1
2 SLB SIA SIA 0.729412 1
3 SIA SIA SIA SIA SIA SIA SIA 0.729412 1
4 SLB SIA 0.717647 1
5 SIA SIA 0.717647 1
6 SIA SIA GAL 0.626263 0.981132
7 BGC SIA SIA GAL 0.552632 0.981132
8 SIA SIA GLA BGC 0.552632 0.981132
9 MNA 0.542169 0.851852
10 SIA SIA GAL NGA GAL SIA 0.520661 0.981132
11 SIA SIA GAL NGA GAL 0.516393 0.981132
12 SIA GAL SIA GLC NGA 0.496063 0.981132
13 SIA GAL SIA BGC NGA 0.496063 0.981132
14 SIA 2FG 0.485149 0.859649
15 GAL SIA 0.484848 0.924528
16 SIA NAG 0.470588 0.910714
17 SIA GAL 0.460784 0.888889
18 SIA GAL SIA BGC NGA CEQ 0.460432 0.8
19 SLB 0.453488 0.826923
20 SIA 0.453488 0.826923
21 BGC GAL CEQ SLB NGA GAL SIA SIA 0.446809 0.83871
22 MN0 0.43956 0.818182
23 SIA GAL NGA 0.438596 0.962264
24 SIA GAL MAG FUC 0.434426 0.962264
25 SIA GAL A2G 0.433628 0.962264
26 NGA GAL SIA 0.433628 0.962264
27 SIA 2FG NAG 0.431034 0.894737
28 CNP 0.430108 0.767857
29 GLA GLC SIA 0.429825 0.924528
30 BGC SIA GAL 0.429825 0.924528
31 SIA GAL GLC 0.429825 0.924528
32 SIA GAL BGC 0.429825 0.924528
33 NAG SIA GAL 0.429825 0.962264
34 GAL BGC SIA 0.429825 0.924528
35 BGC GAL SIA 0.429825 0.924528
36 NAG GAL SIA 0.422414 0.944444
37 SID 0.421053 0.785714
38 SIA GAL NAG 0.418803 0.910714
39 SIA NAG GAL 0.418803 0.910714
40 SIA WIA 0.415094 0.862069
41 GAL SIA NGA GAL 0.413223 0.962264
42 GAL SIA NGA GAL SIA 0.413223 0.962264
43 SIA GAL NGA GAL 0.413223 0.962264
44 NXD 0.412371 0.793103
45 NDG FUC SIA GAL 0.41129 0.962264
46 SIA GAL NAG FUC 0.41129 0.962264
47 NAG FUC SIA GAL 0.41129 0.962264
48 SIA GLA NAG FUC 0.41129 0.962264
49 FUC NDG GAL SIA 0.41129 0.962264
50 SIA GAL NDG FUC 0.41129 0.962264
51 GAL TNR SIA 0.409836 0.910714
52 SIA GAL NAG GAL 0.408333 0.944444
53 NGC MBG 0.407407 0.907407
54 SIA GAL NGS 0.406504 0.761194
55 MUS 0.405405 0.79661
56 6KL 0.402174 0.807018
57 GAL NGA GAL SIA 0.401639 0.944444
58 SIA NAG GAL GAL 0.401639 0.944444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DLL; Ligand: LAT; 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: 1dll.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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