Receptor
PDB id Resolution Class Description Source Keywords
1K7T 2.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF CROSSLINKED-WGA3/GLCNACBETA1,6 COMPLEX TRITICUM AESTIVUM HEVEIN-TYPE FOLD SUGAR BINDING PROTEIN
Ref.: INTERACTIONS OF WHEAT-GERM AGGLUTININ WITH GLCNAC B 1,6GAL SEQUENCE BIOCHIM.BIOPHYS.ACTA V.1569 10 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL NAG D:1;
C:1;
Valid;
Valid;
none;
none;
Ka = 8800 M^-1
383.35 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1K7T 2.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF CROSSLINKED-WGA3/GLCNACBETA1,6 COMPLEX TRITICUM AESTIVUM HEVEIN-TYPE FOLD SUGAR BINDING PROTEIN
Ref.: INTERACTIONS OF WHEAT-GERM AGGLUTININ WITH GLCNAC B 1,6GAL SEQUENCE BIOCHIM.BIOPHYS.ACTA V.1569 10 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1K7T Ka = 8800 M^-1 GAL NAG n/a n/a
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 1K7T Ka = 8800 M^-1 GAL NAG n/a n/a
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 1K7T Ka = 8800 M^-1 GAL NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL NAG; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG 1 1
2 BMA Z4Y NAG 0.644737 0.978261
3 A2G GAL NAG 0.643836 0.9375
4 3YW 0.560606 0.913043
5 NG1 0.555556 0.75
6 GN1 0.555556 0.75
7 MAG 0.540984 0.893617
8 2F8 0.540984 0.893617
9 BGC GLC GLC GLC GLC GLC 0.539683 0.733333
10 BGC GLC GLC GLC GLC 0.539683 0.733333
11 MAN MAN MAN NAG NAG 0.536585 0.9375
12 TNR 0.536232 0.86
13 SER A2G 0.536232 0.843137
14 NGA THR GAL NAG 0.522727 0.882353
15 A2G THR GAL NAG 0.511364 0.882353
16 A2G NAG 0.507042 0.9375
17 BGC GAL NGA 0.5 1
18 MAN NAG 0.5 1
19 BGC GAL NAG NAG GAL GAL 0.488889 0.9375
20 GAL NGA A2G 0.486842 0.9375
21 GDL NAG 0.486111 0.9375
22 BMA MAN MAN NAG GAL NAG 0.478723 0.9375
23 AHR AHR AHR AHR 0.47619 0.638298
24 AHR AHR AHR AHR AHR AHR 0.47619 0.638298
25 AHR AHR AHR AHR AHR 0.47619 0.638298
26 AHR AHR 0.47541 0.638298
27 BMX BMX BMX BM3 0.475 0.789474
28 BGC GAL NAG 0.475 1
29 NDG NAG 0.472973 0.918367
30 GYP GZL NAG 0.465909 0.9
31 BMA MAN NAG 0.4625 1
32 YZ0 MAN MAN NAG MAN 0.461538 0.957447
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.460526 0.918367
34 NAG NAG NAG NAG NAG NAG 0.460526 0.918367
35 NDG NAG NAG NAG NAG 0.460526 0.918367
36 NAG NAG NAG NAG NAG 0.460526 0.918367
37 MBG A2G 0.459459 0.957447
38 NAG 0.459016 0.888889
39 NGA 0.459016 0.888889
40 A2G 0.459016 0.888889
41 HSQ 0.459016 0.888889
42 NDG 0.459016 0.888889
43 BM3 0.459016 0.888889
44 NDG GLA NAG GLC RAM 0.454545 0.918367
45 NDG NAG GLA NAG GLC RAM 0.454545 0.918367
46 GAL NGA 0.453333 0.93617
47 GYU 0.452055 0.767857
48 BGC GAL GLA NGA 0.447059 1
49 MBG NAG 0.445946 0.957447
50 GAL FUC A2G 0.444444 0.978261
51 NDG GLA GLC NAG GLC RAM 0.441176 0.918367
52 HD4 0.4375 0.741379
53 NAG GAL BGC GAL 0.433735 1
54 57S 0.432099 0.741379
55 NDG BMA MAN MAN NAG MAN MAN 0.431373 0.9375
56 BGC GAL FUC A2G 0.428571 0.978261
57 AMU NAG 0.428571 0.9
58 BGC GLC GLC 0.426667 0.733333
59 NAG NAG MAN MAN MAN 0.425532 0.9375
60 A2G GAL 0.424658 1
61 NAG GAL 0.424658 1
62 1GN ACY GAL 1GN BGC ACY GAL BGC 0.423913 0.9375
63 MMA MAN NAG MAN NAG NAG 0.422222 0.9
64 MAN MAN NAG 0.421687 0.957447
65 NAG GAL NAG 0.421687 0.9375
66 NDG BMA MAN MAN NAG GAL NAG 0.421569 0.918367
67 BMA MAN MAN 0.418919 0.733333
68 LEC 0.417722 0.68254
69 6ZC 0.417722 0.68254
70 NAG NAG BMA MAN MAN NAG GAL NAG 0.417476 0.918367
71 A2G MBN GAL 0.416667 0.957447
72 MMA MAN NAG 0.414634 0.957447
73 GAL NAG GAL 0.414634 1
74 AH0 NAG 0.411765 0.833333
75 Z3Q NGA 0.411765 0.762712
76 NAG BMA MAN MAN MAN MAN 0.408602 1
77 GYT 0.407407 0.762712
78 3QL 0.407407 0.865385
79 BGC FUC GAL NAG 0.406593 0.978261
80 BMX 0.405797 0.732143
81 16G 0.405797 0.732143
82 4QY 0.405797 0.732143
83 GLC GLC GLC GLC GLC 0.405063 0.733333
84 BGC GLC GLC GLC 0.405063 0.733333
85 NAG MEE FUC 0.405063 0.862745
86 NAG NAG NAG NAG NAG NAG NAG 0.404762 0.849057
87 NAG NAG NAG 0.404762 0.849057
88 NAG NAG NAG NAG 0.404762 0.849057
89 ACE SER SER VAL GLY A2G 0.404255 0.781818
90 MAN NAG GAL 0.402439 1
91 NAG FUC GAL 0.402439 0.978261
92 BGC FUC GAL FUC A2G 0.402174 0.957447
93 NAG BMA MAN MAN NAG GAL NAG GAL 0.4 0.918367
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL NAG; Similar ligands found: 11
No: Ligand Similarity coefficient
1 NAG NAG 0.9035
2 NGA NAG 0.8993
3 SN5 SN5 0.8937
4 BGC BGC 0.8912
5 IW6 0.8793
6 NDG GAL 0.8780
7 SN5 NGT 0.8744
8 BGC GAL 0.8658
9 NOY BGC 0.8595
10 GAL GLA 0.8574
11 NGA GAL 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K7T; Ligand: GAL NAG; 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: 1k7t.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1K7T; Ligand: GAL NAG; 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: 1k7t.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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