Receptor
PDB id Resolution Class Description Source Keywords
4I4Y 1.9 Å NON-ENZYME: OTHER BEL BETA-TREFOIL COMPLEX WITH T-ANTIGEN BOLETUS EDULIS LECTIN FRUITING BODIES SUGAR BINDING PROTEIN
Ref.: BEL {BETA}-TREFOIL: A NOVEL LECTIN WITH ANTINEOPLAS PROPERTIES IN KING BOLETE (BOLETUS EDULIS) MUSHROOM GLYCOBIOLOGY V. 23 578 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2G SER GAL B:201;
B:207;
C:201;
B:204;
D:204;
D:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
470.428 n/a O=C([...
TRS A:201;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I4S 1.4 Å NON-ENZYME: OTHER BEL BETA-TREFOIL COMPLEX WITH LACTOSE BOLETUS EDULIS LECTIN FRUITING BODIES SUGAR BINDING PROTEIN
Ref.: BEL {BETA}-TREFOIL: A NOVEL LECTIN WITH ANTINEOPLAS PROPERTIES IN KING BOLETE (BOLETUS EDULIS) MUSHROOM GLYCOBIOLOGY V. 23 578 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4I4V - NGA C8 H15 N O6 CC(=O)N[C@....
2 4I4U - GLA C6 H12 O6 C([C@@H]1[....
3 4I4S - LAT C12 H22 O11 C([C@@H]1[....
4 4I4Y - A2G SER GAL n/a n/a
5 4I4X - A2G GAL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4I4V - NGA C8 H15 N O6 CC(=O)N[C@....
2 4I4U - GLA C6 H12 O6 C([C@@H]1[....
3 4I4S - LAT C12 H22 O11 C([C@@H]1[....
4 4I4Y - A2G SER GAL n/a n/a
5 4I4X - A2G GAL n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2Y9G - LAT C12 H22 O11 C([C@@H]1[....
2 4I4V - NGA C8 H15 N O6 CC(=O)N[C@....
3 4I4U - GLA C6 H12 O6 C([C@@H]1[....
4 4I4S - LAT C12 H22 O11 C([C@@H]1[....
5 4I4Y - A2G SER GAL n/a n/a
6 4I4X - A2G GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2G SER GAL; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G SER GAL 1 1
2 GAL TNR 1 1
3 GAL SER A2G 1 1
4 NGA SER GAL 1 1
5 GAL A2G THR 0.644737 0.941176
6 GAL MGC 0.632353 0.882353
7 GAL TNR SIA 0.591837 0.907407
8 SER MAN 0.575758 0.77551
9 A2G GAL 0.56338 0.918367
10 GAL NGA 0.56338 0.918367
11 GAL A2G 0.56338 0.918367
12 GAL A2G MBN 0.518072 0.901961
13 NPO A2G GAL 0.517647 0.75
14 GAL A2G NPO 0.517647 0.75
15 GAL NGA A2G 0.512821 0.921569
16 GAL NAG GAL BGC 0.511905 0.918367
17 LAT NAG GAL 0.511905 0.918367
18 BGC GAL NAG GAL 0.511905 0.918367
19 CG3 A2G GAL 0.5 0.738462
20 GAL NGA GLA BGC GAL 0.488636 0.918367
21 GAL NDG 0.48 0.918367
22 NLC 0.48 0.918367
23 NDG GAL 0.48 0.918367
24 8VZ 0.48 0.921569
25 NAG GAL GAL 0.463415 0.918367
26 MAN BMA NAG 0.463415 0.918367
27 GLA GAL NAG 0.463415 0.918367
28 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.452632 0.94
29 1GN ACY GAL ACY 1GN BGC GAL BGC 0.452632 0.94
30 MAG FUC GAL 0.452381 0.865385
31 GAL NOK 0.45 0.854545
32 NOK GAL 0.45 0.854545
33 3YW 0.447368 0.84
34 GAL LOG 0.444444 0.779661
35 LOG GAL 0.444444 0.779661
36 NAG BMA 0.443038 0.865385
37 FUC NDG GAL 0.435294 0.9
38 GAL NDG FUC 0.435294 0.9
39 GAL NAG FUC 0.435294 0.9
40 FUC NAG GAL 0.435294 0.9
41 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.434343 0.903846
42 NAG GCU NAG GCU NAG GCU 5AX 0.431579 0.941176
43 NAG BDP NAG BDP NAG BDP NAG 0.431579 0.941176
44 GAL SIA NGA GAL 0.431193 0.90566
45 FUC NAG 0.43038 0.88
46 TNR 0.43038 0.901961
47 NAG BDP 0.426829 0.92
48 GLA NAG GAL FUC 0.423913 0.9
49 GAL NAG GAL FUC 0.423913 0.9
50 NAG GAL GAL NAG GAL 0.422222 0.94
51 NAG GAL GAL NAG 0.422222 0.94
52 GAL NAG GAL NAG GAL NAG 0.422222 0.921569
53 GAL NAG MAN 0.418605 0.918367
54 MAN NAG GAL 0.418605 0.918367
55 GLC GAL NAG GAL 0.417582 0.918367
56 GAL NAG GAL 0.41573 0.882353
57 GAL BGC NAG GAL 0.41573 0.918367
58 MDM 0.410959 0.68
59 M13 0.410959 0.68
60 GAL MBG 0.410959 0.68
61 NAG GAL FUC 0.409091 0.9
62 DR3 0.409091 0.9
63 GLA GAL NAG FUC GAL GLC 0.407767 0.9
64 NAG NGA 0.407407 0.94
65 NAG A2G 0.407407 0.94
66 FUC GAL NAG GAL BGC 0.4 0.9
67 GAL GC2 0.4 0.723077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4i4s.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4i4s.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CUB GAL NAG 0.004473 0.40789 3.42466
2 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.005422 0.43199 4.10959
3 1J49 NAD 0.01984 0.41638 4.79452
4 5EYK 5U5 0.02003 0.40461 4.79452
5 2J3M PRI 0.01242 0.42337 6.84932
6 1BHX ASP PHE GLU GLU ILE 0.006442 0.42475 7.61905
7 4E5N NAD 0.03972 0.40332 9.58904
8 1KNR FAD 0.03989 0.412 10.9589
9 4AUA 4AU 0.02146 0.40013 10.9589
Pocket No.: 3; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4i4s.bio4) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 4i4s.bio4) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZS7 ATP 0.01317 0.43706 2.73973
2 1C1X NAD 0.006858 0.41759 2.73973
3 4ZGR NGA GAL 0.002384 0.41872 3.42466
4 2Z77 HE7 0.0354 0.40391 3.59712
5 1G63 FMN 0.02032 0.42775 4.10959
6 3SUT OAN 0.001628 0.40847 4.10959
7 1D1T NAD 0.03051 0.40552 4.79452
8 5N0F 7K2 0.00515 0.4049 5.47945
9 2ZQO NGA 0.008745 0.41328 6.92308
10 2DJH 3PD UM3 0.003136 0.45481 7.82609
11 5FQC OK3 0.01308 0.40318 13.0137
Pocket No.: 5; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4i4s.bio6) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4i4s.bio6) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4i4s.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4i4s.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4i4s.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4I4S; Ligand: LAT; Similar sites found: 2
This union binding pocket(no: 10) in the query (biounit: 4i4s.bio3) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KRB NAP 0.007595 0.44479 2.73973
2 3BWN PMP PHE 0.02133 0.40824 7.53425
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