Receptor
PDB id Resolution Class Description Source Keywords
4AML 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF WHEAT GERM AGGLUTININ ISOLECTIN 1 IN COMPLEX WITH 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 COMPLEX WITH 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 473 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 355 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 272 families.
1 4AML - GYU C12 H22 N2 O7 CCCNC(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GYU; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 GYU 1 1
2 GYT 0.69697 0.852459
3 MAG 0.559322 0.781818
4 2F8 0.559322 0.781818
5 GN1 0.52381 0.698413
6 NG1 0.52381 0.698413
7 3YW 0.485294 0.796296
8 CBS 0.478873 0.821429
9 NAG GDL 0.478873 0.821429
10 NAG NDG 0.478873 0.821429
11 CBS CBS 0.478873 0.821429
12 NAG NAG 0.472973 0.810345
13 MBG A2G 0.472222 0.77193
14 A2G MBG 0.472222 0.77193
15 MAN NAG 0.471429 0.767857
16 GAL NAG 0.464789 0.767857
17 TNR 0.464789 0.854545
18 NGA GAL 0.464789 0.767857
19 NAG GAL 0.464789 0.767857
20 NAG MBG 0.458333 0.77193
21 NAG A2G 0.458333 0.821429
22 NAG NGA 0.458333 0.821429
23 CTO 0.453333 0.807018
24 NAG NAG NDG 0.453333 0.807018
25 NAG NAG NAG NAG NAG NAG NAG NAG 0.453333 0.807018
26 NAG NAG NAG NAG NAG NAG 0.453333 0.807018
27 NAG NAG NAG NAG NDG NAG 0.453333 0.807018
28 NDG NAG NAG NDG 0.453333 0.807018
29 NAG NAG NAG NDG 0.453333 0.807018
30 NAG NAG NAG NAG NAG 0.453333 0.807018
31 NAG NAG NAG 0.453333 0.807018
32 NAG NAG NAG NAG 0.453333 0.807018
33 NDG NAG NAG 0.453333 0.807018
34 NAG NAG NAG NAG NDG 0.453333 0.807018
35 NDG NAG NAG NDG NAG 0.453333 0.807018
36 NDG NAG NAG NAG 0.453333 0.807018
37 6ZC 0.447368 0.619718
38 LEC 0.447368 0.619718
39 NDG NAG 0.445946 0.807018
40 AH0 NAG 0.439024 0.770492
41 NGA GAL BGC 0.435897 0.767857
42 3QL 0.435897 0.766667
43 NAG NGO 0.43038 0.737705
44 NAG 0.42623 0.740741
45 NDG 0.42623 0.740741
46 NGA 0.42623 0.740741
47 BM3 0.42623 0.740741
48 HSQ 0.42623 0.740741
49 A2G 0.42623 0.740741
50 A2G GLA FUC 0.419753 0.785714
51 FUC GAL A2G 0.419753 0.785714
52 FUC GL0 A2G 0.419753 0.785714
53 A2G GAL FUC 0.419753 0.785714
54 NGA GAL FUC 0.419753 0.785714
55 FUC GLA A2G 0.419753 0.785714
56 MAN MAN NAG 0.414634 0.77193
57 NOJ NAG NAG 0.411765 0.830508
58 NOJ NAG NAG NAG 0.411765 0.816667
59 NGT NAG 0.409639 0.671642
60 57S 0.407407 0.71875
61 NAG MAN MMA 0.407407 0.77193
62 BGA 0.402174 0.758065
63 DLD 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AML; Ligand: GYU; 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: 4aml.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4AML; Ligand: GYU; Similar sites found: 19
This union binding pocket(no: 2) in the query (biounit: 4aml.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DC1 CIT 0.00187 0.42747 1.16959
2 5TIV A3P 0.01414 0.42432 1.16959
3 1NFQ NAI 0.03923 0.4112 1.75439
4 3QDK QDK 0.01487 0.41456 3.50877
5 4LNL 2BO 0.01988 0.4143 3.50877
6 1WUU ANP 0.01459 0.41174 4.09357
7 5V3Y 5V8 0.003614 0.40836 4.67836
8 3KF3 FRU 0.008034 0.4075 4.67836
9 3HQP FDP 0.00758 0.40464 4.67836
10 3B1Q NOS 0.005642 0.42366 5.26316
11 5GRF CIT 0.004156 0.40837 5.84795
12 3PB9 1BN 0.0024 0.42116 6.43275
13 1QO8 FAD 0.02222 0.40234 6.43275
14 1V5F FAD 0.03095 0.44297 8.77193
15 4FWE FAD 0.04381 0.41418 9.35672
16 2WK9 PLG 0.03992 0.40944 9.35672
17 2Q2V NAD 0.02503 0.41919 10.5263
18 3O26 NDP 0.009328 0.43584 11.1111
19 3B4Y F42 0.02279 0.40814 19.2982
Pocket No.: 3; Query (leader) PDB : 4AML; Ligand: GYU; 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: 4aml.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4AML; Ligand: GYU; 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: 4aml.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback