Receptor
PDB id Resolution Class Description Source Keywords
6K2O 2.3 Å NON-ENZYME: OTHER STRUCTURAL BASIS OF GLYCAN RECOGNITION IN GLOBALLY PREDOMINA P[8] ROTAVIRUS ROTAVIRUS A GLYCAN BINDING SPECIFICITY VP8* STRUCTURE MUCIN CORE 2 LAFUCOPENTAOSE 1 (LNFP1) VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCAN RECOGNITION IN GLOBALLY PREDOMINANT HUMAN P[8] ROTAVIRUS. VIROL SIN V. 35 156 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GAL NAG GAL FUC B:1;
 Valid;
 Atoms found LESS than expected: % Diff = 0.021;
 submit data
675.634 n/a O=C(N...
NA A:205;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H9Y 1.31 Å NON-ENZYME: OTHER UNRAVELING THE ROLE OF THE SECRETOR ANTIGEN IN HUMAN ROTAVIR ATTACHMENT TO HISTO-BLOOD GROUP ANTIGENS HUMAN ROTAVIRUS A HISTO-BLOOD GROUP ANTIGEN ROTAVIRUS VIRAL PROTEIN
Ref.: UNRAVELING THE ROLE OF THE SECRETOR ANTIGEN IN HUMA ROTAVIRUS ATTACHMENT TO HISTO-BLOOD GROUP ANTIGENS. PLOS PATHOG. V. 15 07865 2019
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6H9Y - NAG GAL n/a n/a
2 6K2O - GAL NAG GAL FUC n/a n/a
3 6H9W - CIT C6 H8 O7 C(C(=O)O)C....
4 6K2N - A2G GAL NAG n/a n/a
5 6HA0 - NAG GAL FUC n/a n/a
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3TB0 - MN0 C12 H21 N O10 CO[C@@]1(C....
2 2P3I Kd = 0.33 mM MNA C12 H21 N O9 CC(=O)N[C@....
3 2P3J - MNA C12 H21 N O9 CC(=O)N[C@....
4 2P3K - MNA C12 H21 N O9 CC(=O)N[C@....
5 5YMS - A2G GAL NAG n/a n/a
6 5YMT - GLC GAL NAG GAL n/a n/a
7 5VKS - GLC GAL NAG GAL FUC n/a n/a
8 5VKI - NGA THR GAL NAG n/a n/a
9 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
10 3SIT - GLC GAL SIA n/a n/a
11 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
12 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
13 3SIS - GLC GAL NGC n/a n/a
14 5VX9 - BGC GAL NAG GAL FUC n/a n/a
15 5VX5 - BGC GAL NAG GAL FUC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
17 6H9Y - NAG GAL n/a n/a
18 6K2O - GAL NAG GAL FUC n/a n/a
19 6H9W - CIT C6 H8 O7 C(C(=O)O)C....
20 6K2N - A2G GAL NAG n/a n/a
21 6HA0 - NAG GAL FUC n/a n/a
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3TB0 - MN0 C12 H21 N O10 CO[C@@]1(C....
2 2P3I Kd = 0.33 mM MNA C12 H21 N O9 CC(=O)N[C@....
3 2P3J - MNA C12 H21 N O9 CC(=O)N[C@....
4 2P3K - MNA C12 H21 N O9 CC(=O)N[C@....
5 4DS0 - NAG GAL FUC A2G n/a n/a
6 4DRV - GLA FUC A2G n/a n/a
7 4YG0 - BGC GAL NAG GAL n/a n/a
8 4YFZ - BGC GAL NAG GAL n/a n/a
9 5YMS - A2G GAL NAG n/a n/a
10 5YMT - GLC GAL NAG GAL n/a n/a
11 5VKS - GLC GAL NAG GAL FUC n/a n/a
12 5VKI - NGA THR GAL NAG n/a n/a
13 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
14 3SIT - GLC GAL SIA n/a n/a
15 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
16 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
17 3SIS - GLC GAL NGC n/a n/a
18 4YG6 - BGC GAL NAG GAL n/a n/a
19 5CB7 - A2G GAL FUC n/a n/a
20 5VX9 - BGC GAL NAG GAL FUC n/a n/a
21 5VX5 - BGC GAL NAG GAL FUC n/a n/a
22 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
23 6H9Y - NAG GAL n/a n/a
24 6K2O - GAL NAG GAL FUC n/a n/a
25 6H9W - CIT C6 H8 O7 C(C(=O)O)C....
26 6K2N - A2G GAL NAG n/a n/a
27 6HA0 - NAG GAL FUC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GAL NAG GAL FUC; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL FUC 1 1
2 GLA NAG GAL FUC 0.722892 0.958333
3 MAN MAN NAG 0.670732 0.979167
4 NAG GAL FUC 0.658537 0.958333
5 BGC GAL NAG GAL FUC 0.634409 0.958333
6 GAL NGA 0.6 0.958333
7 NAG GAL FUC A2G 0.588235 0.958333
8 GAL NAG GAL FUC FUC 0.580645 0.938776
9 MAG GAL FUC FUC 0.568182 0.92
10 MAG FUC GAL FUC 0.568182 0.92
11 NAG GAL FUC FUC 0.568182 0.938776
12 NDG FUC GAL FUC 0.568182 0.938776
13 XYS GAL FUC 0.552941 0.729167
14 GLA NAG FUC GAL 0.547368 0.979167
15 BGC GAL NAG GAL FUC FUC 0.529412 0.938776
16 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.524752 0.884615
17 GLC GAL NAG GAL FUC GLA 0.524272 0.958333
18 NAG FUC 0.506024 0.9375
19 BGC GAL FUC 0.505882 0.708333
20 GLC GAL BGC FUC 0.505882 0.708333
21 GLC GAL NAG GAL FUC A2G 0.5 0.901961
22 BGC FUC GAL FUC A2G 0.494949 0.938776
23 GAL FUC A2G 0.494505 0.958333
24 BGC GAL FUC A2G 0.49 0.958333
25 BGC GAL SIA NGA GAL FUC 0.488189 0.886792
26 NAG GAL FUC GLA 0.484536 0.958333
27 NAG NON FUC GAL FUC 0.47619 0.839286
28 GAL NAG FUC GAL 0.474227 0.958333
29 BGC FUC GAL NAG 0.47 0.958333
30 NAG FUC GAL FUC A2G 0.466019 0.901961
31 NAG GAL FUC FUC A2G 0.466019 0.901961
32 NDG GAL FUC FUC 0.458333 0.865385
33 BGC GAL NGA GAL 0.457447 0.9375
34 NAG FUC GAL 0.456522 0.958333
35 MMA MAN NAG 0.451613 0.938776
36 GAL NGA A2G 0.450549 0.92
37 BGC GAL NAG GAL 0.447917 0.9375
38 MGC GAL 0.447059 0.938776
39 BGC FUC GAL NAG GAL 0.443396 0.958333
40 A2G MBN GAL 0.4375 0.9
41 HSH A2G FUC 0.436893 0.839286
42 BGC GAL GLA NGA GAL 0.43 0.9375
43 4YA 0.428571 0.654545
44 MAN MAN MAN NAG NAG 0.421569 0.92
45 BHE 0.419355 0.654545
46 MAG FUC SGA 0.417476 0.671642
47 MAG SGA FUC 0.417476 0.707692
48 BGC GAL FUC GLA 0.416667 0.708333
49 GLC BGC FUC GAL 0.41573 0.708333
50 BGC FUC GAL 0.41573 0.708333
51 NAG NAG BMA MAN NAG 0.415094 0.901961
52 A2G GAL 0.413793 0.9375
53 GAL SIA NGA GAL 0.411765 0.90566
54 A2G NPO GAL 0.41 0.681818
55 NAG BDP NAG BDP NAG BDP NAG 0.409524 0.884615
56 GAL A2G MBN 0.408163 0.882353
57 MAG FUC G4S 0.407767 0.671642
58 GAL FUC 0.404762 0.708333
59 GAL FUC GAL 0.404494 0.708333
60 3QL 0.4 0.851852
61 NAG NAG FUL BMA MAN MAN NAG GAL 0.4 0.90566
62 A2G NAG 0.4 0.92
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL NAG GAL FUC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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