Receptor
PDB id Resolution Class Description Source Keywords
2X52 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 3 IN COMPLEX WITH A SYNTHETIC DIVALENT CARBOHYDRATE LIGAND TRITICUM AESTIVUM CHITIN-BINDING SUGAR BINDING PROTEIN PROTEIN-CARBOHYDRATE INTERACTION
Ref.: STRUCTURAL BASIS OF MULTIVALENT BINDING TO WHEAT GERM 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 B:1174;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GYT A:1172;
A:1173;
B:1172;
B:1173;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
714.713 C28 H50 N4 O17 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X52 1.7 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 3 IN COMPLEX WITH A SYNTHETIC DIVALENT CARBOHYDRATE LIGAND TRITICUM AESTIVUM CHITIN-BINDING SUGAR BINDING PROTEIN PROTEIN-CARBOHYDRATE INTERACTION
Ref.: STRUCTURAL BASIS OF MULTIVALENT BINDING TO WHEAT GERM 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 473 families.
1 2X52 - GYT C28 H50 N4 O17 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 2X52 - GYT C28 H50 N4 O17 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 2X52 - GYT C28 H50 N4 O17 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GYT; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 GYT 1 1
2 GYU 0.69697 0.852459
3 2F8 0.492537 0.716667
4 MAG 0.492537 0.716667
5 NG1 0.464789 0.671642
6 GN1 0.464789 0.671642
7 3YW 0.434211 0.728814
8 CBS CBS 0.43038 0.813559
9 CBS 0.43038 0.813559
10 NAG NDG 0.43038 0.813559
11 NAG GDL 0.43038 0.813559
12 NAG NAG 0.426829 0.833333
13 MBG A2G 0.425 0.766667
14 A2G MBG 0.425 0.766667
15 MAN NAG 0.423077 0.762712
16 NAG GAL 0.417722 0.762712
17 TNR 0.417722 0.783333
18 NGA GAL 0.417722 0.762712
19 GAL NAG 0.417722 0.762712
20 NAG MBG 0.4125 0.766667
21 NAG NGA 0.4125 0.813559
22 NAG A2G 0.4125 0.813559
23 NDG NAG NAG NDG 0.409639 0.830508
24 NAG NAG NDG 0.409639 0.830508
25 NDG NAG NAG 0.409639 0.830508
26 NAG NAG NAG NAG 0.409639 0.830508
27 NAG NAG NAG NAG NAG NAG NAG NAG 0.409639 0.830508
28 CTO 0.409639 0.830508
29 NAG NAG NAG NAG NDG NAG 0.409639 0.830508
30 NDG NAG NAG NAG 0.409639 0.830508
31 NAG NAG NAG 0.409639 0.830508
32 NAG NAG NAG NAG NDG 0.409639 0.830508
33 NAG NAG NAG NAG NAG 0.409639 0.830508
34 NDG NAG NAG NDG NAG 0.409639 0.830508
35 NAG NAG NAG NAG NAG NAG 0.409639 0.830508
36 NAG NAG NAG NDG 0.409639 0.830508
37 NGT NAG 0.404494 0.695652
38 NDG NAG 0.402439 0.830508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2X52; Ligand: GYT; 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: 2x52.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2X52; Ligand: GYT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2x52.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2X52; Ligand: GYT; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 2x52.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EWR APR 0.02702 0.40255 3.57143
2 4DVR 0LY 0.007214 0.41482 5.26316
3 4I53 1C1 0.01025 0.41752 7.01754
4 5G3U ITW 0.02917 0.42087 9.35672
5 4ZM4 PLP 0.01339 0.404 11.1111
Pocket No.: 4; Query (leader) PDB : 2X52; Ligand: GYT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2x52.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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