Receptor
PDB id Resolution Class Description Source Keywords
6HA0 1.85 Å NON-ENZYME: OTHER UNRAVELING THE ROLE OF THE SECRETOR ANTIGEN IN HUMAN ROTAVIR ATTACHMENT TO HISTO-BLOOD GROUP ANTIGENS 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG GAL FUC C:1;
 Valid;
 none;
 submit data
529.492 n/a O=C(N...
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: NAG GAL FUC; Similar ligands found: 96
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG GAL FUC 1 1
2 NAG FUC 0.796875 0.978261
3 NAG GAL FUC FUC 0.753425 0.978723
4 NDG FUC GAL FUC 0.753425 0.978723
5 GLA NAG GAL FUC 0.727273 1
6 NAG GAL FUC A2G 0.712329 1
7 A2G GAL 0.661765 0.978261
8 GAL NAG GAL FUC 0.658537 0.958333
9 MAG GAL FUC FUC 0.641026 0.958333
10 MAG FUC GAL FUC 0.641026 0.958333
11 BGC GAL NAG GAL FUC 0.632184 1
12 GAL NAG GAL FUC FUC 0.630952 0.978723
13 NAG FUC GAL 0.61039 1
14 BGC GAL FUC 0.594595 0.73913
15 GLC GAL BGC FUC 0.594595 0.73913
16 A2G NAG 0.589041 0.958333
17 NAG GAL FUC GLA 0.55814 1
18 GAL FUC A2G 0.555556 1
19 BGC GAL NAG GAL FUC FUC 0.553191 0.978723
20 NAG GAL FUC FUC A2G 0.549451 0.938776
21 NAG FUC GAL FUC A2G 0.549451 0.938776
22 NAG BDP 0.545455 0.897959
23 XYS GAL FUC 0.544304 0.723404
24 NAG BDP NAG BDP NAG BDP NAG 0.516484 0.92
25 GLC GAL NAG GAL FUC GLA 0.515464 1
26 NDG GLA NAG GLC RAM 0.514852 0.938776
27 NDG NAG GLA NAG GLC RAM 0.514852 0.938776
28 NDG GAL FUC FUC 0.511628 0.9
29 GAL NAG FUC GAL 0.511364 1
30 MAG SGA FUC 0.511111 0.730159
31 BGC GAL FUC A2G 0.51087 1
32 NAG NON FUC GAL FUC 0.510417 0.836364
33 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.5 0.92
34 NAG GAL GLC NAG GLC RAM 0.5 0.958333
35 NAG GC4 0.5 0.897959
36 BGC FUC GAL FUC A2G 0.5 0.978723
37 GAL FUC GAL 0.493506 0.73913
38 GLC GAL NAG GAL FUC A2G 0.490196 0.938776
39 1GN ACY GAL 1GN BGC ACY GAL BGC 0.489362 0.958333
40 A2G GAL NAG 0.482759 0.958333
41 4YA 0.481481 0.648148
42 BGC FUC GAL NAG 0.473118 1
43 NAG GAD 0.470588 0.862745
44 BHE 0.46988 0.648148
45 GLC BGC FUC GAL 0.468354 0.73913
46 BGC FUC GAL 0.468354 0.73913
47 NAG GAL 0.467532 0.978261
48 MGC GAL 0.467532 0.978723
49 BGC GAL FUC GLA 0.465116 0.73913
50 MAN MAN NAG 0.45977 0.9375
51 BGC FUC GAL NAG GAL 0.459184 1
52 NDG GLA GLC NAG GLC RAM 0.457944 0.938776
53 MMA MAN NAG 0.453488 0.978723
54 AMU 0.447368 0.893617
55 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.445545 0.978261
56 BGC GAL SIA NGA GAL FUC 0.443548 0.884615
57 NAG NAG BMA MAN NAG 0.443299 0.938776
58 BGC GAL NGA GAL 0.443182 0.978261
59 GLA NAG FUC GAL 0.442105 0.978723
60 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.441176 0.978261
61 A2G MBN GAL 0.438202 0.9375
62 HSH A2G FUC 0.4375 0.836364
63 MAG FUC G4S 0.43617 0.692308
64 MAN MAN MAN NAG NAG 0.43617 0.958333
65 NAG GAL GAL 0.435294 0.978261
66 GAL NGA A2G 0.435294 0.958333
67 BGC GAL NAG GAL 0.433333 0.978261
68 MAG FUC SGA 0.431579 0.692308
69 NAG BDP NAG BDP 0.431373 0.867925
70 NAG BDP NAG BDP NAG BDP 0.428571 0.884615
71 MAN MAN MAN GLC 0.426829 0.717391
72 MAN NAG GAL 0.425287 0.978261
73 MAN NAG 0.425 0.978261
74 GAL FUC NGA 0.422222 0.918367
75 NAG GAL BGC GAL 0.422222 0.978261
76 GAL NAG GAL 0.420455 0.978261
77 NAG TA5 FUC 0.419355 0.681818
78 NAG BMA MAN MAN NAG GAL NAG GAL 0.419048 0.938776
79 AMU NAG 0.417582 0.92
80 MBG GLA 0.416667 0.723404
81 A2G SER GAL 0.41573 0.865385
82 BMA MAN NAG 0.41573 0.978261
83 BGC GAL GLA NGA GAL 0.414894 0.978261
84 GDL NAG 0.414634 0.958333
85 TVD GAL 0.4125 0.938776
86 BMA MAN MAN NAG GAL NAG 0.409524 0.958333
87 GAL A2G MBN 0.406593 0.918367
88 GAL FUC 0.402597 0.702128
89 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.401786 0.958333
90 A2G 0.4 0.869565
91 NAG 0.4 0.869565
92 HSQ 0.4 0.869565
93 BM3 0.4 0.869565
94 NDG 0.4 0.869565
95 NGA 0.4 0.869565
96 NDG BMA MAN MAN NAG GAL NAG 0.4 0.938776
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG GAL FUC; Similar ligands found: 5
No: Ligand Similarity coefficient
1 NDG GAL FUC 0.9801
2 GLC GAL FUC 0.9262
3 NDG FUC GAL 0.9217
4 NAG GAL FUL 0.9030
5 MAG FUC GAL 0.8931
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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