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
495.512 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 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 (11)
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[....
10 2VU9 - GAL BGC GAL SIA NGA SIA n/a n/a
11 3RSJ - GAL SIA NGA GAL SIA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYR GLU TRP; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR GLU TRP 1 1
2 ACE GLU TRP TRP TRP 0.640449 0.857143
3 TRP GLU GLU LEU 0.637363 0.803922
4 LYS TRP 0.6 0.76
5 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.59375 0.754098
6 TYR TRP ALA ALA ALA ALA 0.574257 0.895833
7 GLU GLU GLN GLU GLU TYR 0.552941 0.808511
8 TYR GLN PHE 0.549451 0.851064
9 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.54902 0.897959
10 ASP TRP GLU ILE VAL 0.542056 0.788462
11 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.531746 0.730159
12 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.522727 0.793103
13 GLU LEU GLU LYS TRP ALA SER 0.517544 0.724138
14 ASP GLU ASP LYS TRP ASP ASP PHE 0.513761 0.807692
15 LYS TRP LYS 0.510638 0.784314
16 ASP TRP ASN 0.505263 0.784314
17 GLU ASP ASN ASP TRP ASN 0.505263 0.784314
18 PCA GLN TRP 0.504854 0.84
19 THR ASN GLU PHE TYR PHE 0.5 0.816327
20 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.495495 0.763636
21 PCA LYS TRP 0.495238 0.807692
22 TRP GLU TYR ILE PRO ASN VAL 0.492647 0.686567
23 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.488189 0.677419
24 ACE ASN TRP GLU THR PHE 0.487603 0.8
25 ARG ARG ARG ARG SER TRP TYR 0.487179 0.698413
26 ASP SER TRP LYS ASP GLY CYS TYR 0.483607 0.807018
27 GLU GLN ASP LYS TRP ALA SER 0.483333 0.724138
28 GLU ASN GLN LYS GLU TYR PHE PHE 0.481818 0.740741
29 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.481481 0.821429
30 MET TYR TRP TYR PRO TYR 0.48 0.703125
31 ALA TRP LEU PHE GLU ALA 0.478261 0.84
32 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.475806 0.789474
33 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.473282 0.766667
34 TYR GLN SER LYS LEU 0.471698 0.633333
35 GLU ALA ASP LYS TRP GLN SER 0.471074 0.724138
36 GLN GLU GLU TRP SEP THR VAL MET 0.46875 0.623188
37 THR ASN GLU TYR TYR VAL 0.465347 0.769231
38 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.464567 0.7
39 ALA SER ASN GLU ASN TRP GLU THR MET 0.459677 0.68254
40 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.458904 0.730159
41 ALA ALA TRP LEU PHE GLU ALA 0.454545 0.84
42 PCA ASN TRP 0.45283 0.807692
43 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.451389 0.686567
44 PHE LEU GLU LYS 0.45098 0.611111
45 GLU ASN ASP LYS TRP ALA SER 0.45082 0.711864
46 GLU LEU ASP LYS TRP ALA SER 0.45082 0.711864
47 THR ASN GLU TYR LYS VAL 0.449541 0.678571
48 TRP GLY 0.449438 0.72
49 TRP PRO TRP 0.447619 0.689655
50 ARG LEU TRP SER 0.446429 0.650794
51 GLU LEU ASP ORN TRP ALA SER 0.443548 0.724138
52 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.442748 0.677419
53 SEP GLN GLU TYR NH2 0.442308 0.622951
54 SER SER VAL VAL GLY VAL TRP TYR LEU 0.44186 0.775862
55 ASP ASN TRP GLN ASN GLY THR SER 0.440945 0.741379
56 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.439655 0.671875
57 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.439189 0.707692
58 SER ARG TYR TRP ALA ILE ARG THR ARG 0.438849 0.671642
59 THR SER THR THR SER VAL ALA SER SER TRP 0.435897 0.732143
60 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.434109 0.615385
61 SER GLN ASN TYR 0.43 0.690909
62 LYS LYS ALA THR GLN ALA SEP GLN GLU TYR 0.429907 0.612903
63 GLU LEU ASP HOX TRP ALA SER 0.429688 0.728814
64 GLY LEU MET TRP LEU SER TYR PHE VAL 0.42963 0.741935
65 ILE ASP TRP PHE GLU GLY LYS GLU 0.428571 0.724138
66 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.427536 0.693548
67 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.427419 0.636364
68 MET ASN TRP ASN ILE 0.425926 0.727273
69 R59 0.425532 0.692308
70 R38 0.425532 0.692308
71 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.424242 0.651515
72 GLU LEU ASP LYS TRP ALA ASN 0.424 0.694915
73 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.422819 0.686567
74 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.421875 0.745455
75 ALA LEU ASP LYS TRP ASP 0.421053 0.732143
76 TYR ASP GLN ILE LEU 0.419643 0.716981
77 SER SER VAL ILE GLY VAL TRP TYR LEU 0.419118 0.762712
78 ASP PHE GLU ASP TYR GLU PHE ASP 0.418182 0.816327
79 ILE ASP TRP PHE ASP GLY LYS GLU 0.41791 0.724138
80 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.417266 0.602941
81 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.415584 0.741935
82 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.413462 0.8
83 ALA LEU ASP LYS TRP ALA SER 0.413223 0.711864
84 MET ASN TYR ASP ILE 0.412371 0.705882
85 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.411348 0.68254
86 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.41129 0.640625
87 GLU LEU ASP LYS TRP ALA GLY 0.41129 0.719298
88 ASN ASP TRP LEU LEU PRO SER TYR 0.410959 0.657143
89 SER LEU LEU MET TRP ILE THR GLN SER 0.410448 0.671875
90 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.408696 0.714286
91 THR TYR LYS PHE PHE GLU GLN 0.408696 0.714286
92 PRO ALA TRP LEU PHE GLU ALA 0.407407 0.75
93 SER LEU LEU MET TRP ILE THR GLN LEU 0.406015 0.671875
94 GLU LEU ASP HIS TRP ALA SER 0.40458 0.711864
95 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.404412 0.651515
96 ALA VAL PRO TRP 0.403509 0.639344
97 ASP ALA ASP GLU TYR LEU 0.401786 0.730769
98 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.401316 0.651515
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DLL; Ligand: LAT; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 1dll.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P31 EPU 0.01929 0.40807 1.5873
2 1P3D UMA 0.03763 0.40254 1.5873
3 4P25 FUC GAL NAG FUC 0.006865 0.42989 1.65563
4 1D1T NAD 0.03961 0.40641 2.14477
5 2R5T ANP 0.02322 0.40633 2.14477
6 4RYD 2UE ARG TBG ARG 00S 0.04181 0.40222 2.26757
7 4MIB 28M 0.04683 0.42712 3.40136
8 2ZFN ACO 0.01983 0.41735 3.85488
9 1ATL 0QI 0.03066 0.4019 3.9604
10 1N5D NDP 0.04502 0.40313 4.16667
11 1DSS NAD 0.02362 0.41208 4.2042
12 1GAR U89 0.04205 0.40566 4.24528
13 3CIF NAD 0.03925 0.40175 4.45682
14 3E5H GNP 0.03675 0.40063 4.49438
15 1FFU FAD 0.02451 0.42225 4.7619
16 5UWT GNP 0.0416 0.40033 5.06329
17 2BP1 NDP 0.02848 0.4175 5.27778
18 2C91 NAP 0.02727 0.41828 5.6213
19 3LF0 ATP 0.02522 0.40687 6.14035
20 3DBK RDF 0.01164 0.41861 6.64452
21 4ZX2 4TE 0.01076 0.40111 7.20721
22 4YNM SAM 0.01844 0.40738 7.52212
23 4POJ 2VP 0.02384 0.40951 9.95671
24 4M8E 29V 0.027 0.40469 9.95671
25 4Z3X MTE 0.03773 0.42822 10.6145
26 2DYS PSC 0.0344 0.4092 20
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