Receptor
PDB id Resolution Class Description Source Keywords
4AML 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 1 IN CO GLYCOSYLURETHAN TRITICUM AESTIVUM SUGAR BINDING PROTEIN SYNTHETIC CARBOHYDRATE LIGAND PROTEICARBOHYDRATE INTERACTION LECTIN CHITIN-BINDING CARBOHYDRBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF MULTIVALENT BINDING TO WHEAT GE AGGLUTININ. J.AM.CHEM.SOC. V. 132 8704 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1174;
B:1173;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GYU A:1172;
A:1173;
B:1171;
B:1172;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
306.312 C12 H22 N2 O7 CCCNC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AML 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 1 IN CO GLYCOSYLURETHAN TRITICUM AESTIVUM SUGAR BINDING PROTEIN SYNTHETIC CARBOHYDRATE LIGAND PROTEICARBOHYDRATE INTERACTION LECTIN CHITIN-BINDING CARBOHYDRBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF MULTIVALENT BINDING TO WHEAT GE AGGLUTININ. J.AM.CHEM.SOC. V. 132 8704 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4AML - GYU C12 H22 N2 O7 CCCNC(=O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4AML - GYU C12 H22 N2 O7 CCCNC(=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4AML - GYU C12 H22 N2 O7 CCCNC(=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GYU; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 GYU 1 1
2 GYT 0.69697 0.852459
3 2F8 0.559322 0.781818
4 MAG 0.559322 0.781818
5 GN1 0.52381 0.698413
6 NG1 0.52381 0.698413
7 SER A2G 0.507246 0.839286
8 3YW 0.485294 0.796296
9 GDL NAG 0.478873 0.821429
10 MBG A2G 0.472222 0.77193
11 MAN NAG 0.471429 0.767857
12 GAL NGA 0.465753 0.754386
13 TNR 0.464789 0.854545
14 A2G NAG 0.458333 0.821429
15 MBG NAG 0.458333 0.77193
16 NAG NAG NAG NAG NAG 0.453333 0.807018
17 NDG NAG NAG NAG NAG 0.453333 0.807018
18 NAG NAG NAG NAG NAG NAG 0.453333 0.807018
19 NAG NAG NAG NAG NAG NAG NAG NAG 0.453333 0.807018
20 GAL NAG 0.452055 0.767857
21 6ZC 0.447368 0.619718
22 LEC 0.447368 0.619718
23 NDG NAG 0.445946 0.807018
24 AH0 NAG 0.439024 0.770492
25 BGC GAL NGA 0.435897 0.767857
26 3QL 0.435897 0.766667
27 NAG NAG NAG NAG NAG NAG NAG 0.432099 0.813559
28 NAG NAG NAG NAG 0.432099 0.813559
29 NAG NAG NAG 0.432099 0.813559
30 BM3 0.42623 0.740741
31 NDG 0.42623 0.740741
32 HSQ 0.42623 0.740741
33 A2G 0.42623 0.740741
34 NAG 0.42623 0.740741
35 NGA 0.42623 0.740741
36 GAL NGA A2G 0.423077 0.821429
37 Z3Q NGA 0.421687 0.765625
38 BMA MAN NAG 0.419753 0.767857
39 GAL FUC A2G 0.419753 0.785714
40 NAG NGO 0.419753 0.725806
41 MAN MAN NAG 0.414634 0.77193
42 HD4 0.4125 0.71875
43 Z4S NAG NAG 0.411765 0.754098
44 NAG NOJ NAG 0.411765 0.816667
45 NAG NOJ NAG NAG 0.411765 0.803279
46 HSH A2G FUC 0.411111 0.758065
47 NGT NAG 0.409639 0.671642
48 MMA MAN NAG 0.407407 0.77193
49 57S 0.407407 0.71875
Similar Ligands (3D)
Ligand no: 1; Ligand: GYU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AML; Ligand: GYU; 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: 4aml.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4AML; Ligand: GYU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4aml.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4AML; Ligand: GYU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4aml.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4AML; Ligand: GYU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4aml.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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