Receptor
PDB id Resolution Class Description Source Keywords
6K2N 1.8 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
A2G GAL NAG G:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
586.544 n/a O=C(N...
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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: A2G GAL NAG; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G GAL NAG 1 1
2 A2G GAL 0.681159 0.9375
3 GAL NAG 0.643836 0.9375
4 A2G THR GAL NAG 0.629214 0.941176
5 NGA THR GAL NAG 0.622222 0.941176
6 A2G NAG 0.608108 1
7 NDG GLA GLC NAG GLC RAM 0.606061 0.979592
8 1GN ACY GAL 1GN BGC ACY GAL BGC 0.571429 1
9 NDG GLA NAG GLC RAM 0.56 0.979592
10 NDG NAG GLA NAG GLC RAM 0.56 0.979592
11 A2G MBN GAL 0.523256 0.9
12 BGC GAL NAG NAG GAL GAL 0.520833 1
13 NAG GAL GLC NAG GLC RAM 0.516484 1
14 NAG BDP NAG BDP NAG BDP NAG 0.516129 0.96
15 NAG FUC 0.512821 0.9375
16 BMA MAN MAN NAG GAL NAG 0.51 1
17 NAG GAL 0.506494 0.9375
18 MGC GAL 0.506494 0.938776
19 A2G SER GAL 0.5 0.903846
20 NAG FUC GAL 0.494118 0.958333
21 NAG NAG MAN MAN MAN 0.489796 1
22 NAG GAL BGC GAL 0.488636 0.9375
23 NAG BDP 0.487805 0.9
24 MAN MAN MAN NAG NAG 0.483871 1
25 NAG GAL FUC 0.482759 0.958333
26 NDG BMA MAN MAN NAG GAL NAG 0.481132 0.979592
27 NDG BMA MAN MAN NAG MAN MAN 0.476636 1
28 NAG NAG BMA MAN MAN NAG GAL NAG 0.476636 0.979592
29 TNR 0.475 0.882353
30 3YW 0.474359 0.857143
31 NAG BMA MAN MAN MAN MAN 0.474227 0.9375
32 BMA Z4Y NAG 0.473118 0.918367
33 GAL NAG GAL 0.471264 0.9375
34 NAG GAL GAL 0.470588 0.9375
35 GDL NAG 0.469136 1
36 GAL FUC A2G 0.465909 0.958333
37 BMA MAN NAG 0.465909 0.9375
38 BGC GAL NGA 0.465116 0.9375
39 MAN NAG 0.4625 0.9375
40 BMA MAN MAN 0.4625 0.6875
41 NAG BMA MAN MAN NAG GAL NAG GAL 0.461538 0.979592
42 NAG GAL NAG GAL NAG GAL 0.461538 0.979592
43 NAG GAL NAG GAL 0.461538 1
44 NAG GAL NAG 0.460674 1
45 BGC GAL NAG 0.460674 0.9375
46 BGC GAL NGA GAL 0.460674 0.9375
47 MAN NAG GAL 0.45977 0.9375
48 NDG NAG 0.457831 0.979592
49 SER A2G 0.45679 0.865385
50 GYP GZL NAG 0.453608 0.884615
51 GAL NGA A2G 0.453488 1
52 2F8 0.452055 0.877551
53 MAG 0.452055 0.877551
54 BGC GAL GLA NGA 0.451613 0.9375
55 BGC GAL NAG GAL 0.450549 0.9375
56 AMU NAG 0.450549 0.96
57 YZ0 MAN MAN NAG MAN 0.45 0.938776
58 TVD GAL 0.45 0.979592
59 NAG GC4 0.448276 0.9
60 GN1 0.447368 0.741379
61 NG1 0.447368 0.741379
62 NAG NAG NAG NAG NAG NAG 0.447059 0.979592
63 NDG NAG NAG NAG NAG 0.447059 0.979592
64 NAG NAG NAG NAG NAG NAG NAG NAG 0.447059 0.979592
65 NAG NAG NAG NAG NAG 0.447059 0.979592
66 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.446602 0.9375
67 MBG A2G 0.445783 0.938776
68 GAL NAG GAL NAG GAL 0.445652 1
69 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.442308 0.9375
70 GAL NGA 0.440476 0.88
71 NAG GAL FUC FUC A2G 0.44 0.979592
72 NAG FUC GAL FUC A2G 0.44 0.979592
73 NAG GAD 0.438202 0.865385
74 NAG BMA 0.433735 0.846154
75 MBG NAG 0.433735 0.938776
76 BGC GAL GLA NGA GAL 0.431579 0.9375
77 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.428571 1
78 A2G THR GAL 0.428571 0.941176
79 BMX BMX BMX BM3 0.428571 0.842105
80 GAL A2G MBN 0.423913 0.882353
81 NAG G6S 0.422222 0.71875
82 NG6 GCD 0.421053 0.656716
83 NAG NAG BMA 0.419355 0.923077
84 LOG GAL 0.418605 0.793103
85 MMA MAN MAN 0.416667 0.693878
86 BGC FUC GAL NAG 0.414141 0.958333
87 NAG GAL FUC GLA 0.412371 0.958333
88 MAN MAN MAN 0.411111 0.673469
89 A2G NPO GAL 0.410526 0.734375
90 NAG GAL FUC FUC 0.408602 0.938776
91 NDG FUC GAL FUC 0.408602 0.938776
92 BGC GAL FUC A2G 0.405941 0.958333
93 GLC U8V 0.405063 0.714286
94 GAL FUC GAL 0.404762 0.708333
95 BGC BGC BGC BGC 0.404494 0.6875
96 H1M MAN MAN 0.404494 0.653846
97 AH0 NAG 0.404255 0.888889
98 C4W NAG FUC BMA 0.403846 0.923077
99 NGA 0.402778 0.833333
100 HSQ 0.402778 0.833333
101 BM3 0.402778 0.833333
102 NAG 0.402778 0.833333
103 NDG 0.402778 0.833333
104 A2G 0.402778 0.833333
105 GAL NAG FUC GAL 0.402062 0.958333
106 NAG NAG BMA MAN NAG 0.401961 0.979592
107 BGC GLC GLC 0.4 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: A2G GAL NAG; 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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