Receptor
PDB id Resolution Class Description Source Keywords
1YXW 2.2 Å EC: 3.4.24.68 A COMMON BINDING SITE FOR DISIALYLLACTOSE AND A TRI-PEPTIDE IN THE C-FRAGMENT OF TETANUS NEUROTOXIN CLOSTRIDIUM TETANI TETANUS TOXIN GD3 GANGLIOSIDE X-RAY CRYSTALLOGRAPHY BETA-TREFOIL INHIBITORS HYDROLASE
Ref.: COMMON BINDING SITE FOR DISIALYLLACTOSE AND TRI-PEPTIDE IN C-FRAGMENT OF TETANUS NEUROTOXIN PROTEINS V. 61 288 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYR GLU TRP A:5292;
 Valid;
 none;
 submit data
494.504 n/a O=C([...
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 (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 = 1 mM GAL SIA NGA GAL SIA n/a n/a
5 2VU9 - BGC GAL SIA NGA GAL 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 (2D)
Ligand no: 1; Ligand: TYR GLU TRP; Similar ligands found: 68
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR GLU TRP 1 1
2 ACE GLU TRP TRP TRP 0.640449 0.84
3 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.548077 0.9
4 GLU GLU GLN GLU GLU TYR 0.54023 0.8125
5 PCA GLN TRP 0.54 0.86
6 LYS TRP 0.538462 0.75
7 TRP GLU GLU LEU 0.530612 0.807692
8 ACE ASN TRP GLU THR PHE 0.508621 0.818182
9 GLU ASP ASN ASP TRP ASN 0.505263 0.803922
10 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.5 0.770492
11 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.495495 0.781818
12 THR ASN GLU PHE TYR PHE 0.494949 0.82
13 ASP GLU ASP LYS TRP ASP ASP PHE 0.491228 0.796296
14 ASP TRP GLU ILE VAL 0.482143 0.792453
15 PCA LYS TRP 0.476636 0.796296
16 GLN GLU GLU TRP SEP THR VAL MET 0.472868 0.628571
17 PCA ASN TRP 0.471154 0.826923
18 ALA TRP LEU PHE GLU ALA 0.461538 0.843137
19 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.460177 0.777778
20 ALA SER ASN GLU ASN TRP GLU THR MET 0.456 0.698413
21 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.453782 0.7
22 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.452703 0.746032
23 ASP TRP ASN 0.45 0.803922
24 TYR TRP ALA ALA ALA ALA 0.445455 0.897959
25 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.444444 0.783333
26 TRP GLY 0.444444 0.764706
27 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.444444 0.693548
28 PRO SER ARG TRP 0.444444 0.65625
29 GLU ASN GLN LYS GLU TYR PHE PHE 0.442478 0.732143
30 ASP SER TRP LYS ASP GLY CYS TYR 0.441176 0.79661
31 GLU LEU GLU LYS TRP ALA SER 0.44 0.728814
32 ALA ALA TRP LEU PHE GLU ALA 0.439024 0.843137
33 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.433962 0.629032
34 THR ASN GLU TYR TYR VAL 0.431373 0.773585
35 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.427536 0.709677
36 R38 0.425532 0.679245
37 R59 0.425532 0.679245
38 THR SER THR THR SER VAL ALA SER SER TRP 0.423729 0.736842
39 TRP GLU TYR ILE PRO ASN VAL 0.423611 0.701493
40 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.423358 0.783333
41 LYS TRP LYS 0.423077 0.773585
42 GLY GLU GLU GLU GLY GLU CYS TYR 0.420561 0.722222
43 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.42 0.701493
44 GLU ALA ASP LYS TRP GLN SER 0.418605 0.741379
45 SER SER VAL VAL GLY VAL TRP TYR LEU 0.416667 0.779661
46 MET ASN TRP ASN ILE 0.416667 0.745455
47 GLU GLN ASP LYS TRP ALA SER 0.415385 0.741379
48 MET ASN TYR ASP ILE 0.412371 0.711538
49 DTR 0.411765 0.680851
50 TRP 0.411765 0.680851
51 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.411348 0.698413
52 MET TYR TRP TYR PRO TYR 0.410448 0.707692
53 PRO ALA TRP ASP GLU THR ASN LEU 0.410072 0.698413
54 LTN 0.409639 0.680851
55 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.409091 0.793103
56 PRO GLY LEU TRP 0.408696 0.724138
57 PRO ALA TRP LEU PHE GLU ALA 0.407407 0.741379
58 ILE ASP TRP PHE GLU GLY LYS GLU 0.405797 0.728814
59 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.405172 0.735849
60 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.404412 0.704918
61 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.402878 0.693548
62 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.401786 0.803922
63 GLY LEU MET TRP LEU SER TYR PHE VAL 0.40146 0.746032
64 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.401361 0.691176
65 SER ARG TYR TRP ALA ILE ARG THR ARG 0.4 0.686567
66 X95 0.4 0.773585
67 TYR GLN PHE 0.4 0.87234
68 LSW 0.4 0.773585
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR GLU TRP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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