Receptor
PDB id Resolution Class Description Source Keywords
5VKI 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P[19] ROTAVIRUS VP8* COMPLEXED WITH MUC HUMAN ROTAVIRUS A COMPLEX P[19]VP8* MUCIN CORE 2 VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCAN SPECIFICITY OF P[19] VP8 IMPLICATIONS FOR ROTAVIRUS ZOONOSIS AND EVOLUTION. PLOS PATHOG. V. 13 06707 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:301;
A:301;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
GOL B:302;
A:302;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NGA THR GAL NAG C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
686.641 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VKI 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P[19] ROTAVIRUS VP8* COMPLEXED WITH MUC HUMAN ROTAVIRUS A COMPLEX P[19]VP8* MUCIN CORE 2 VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF GLYCAN SPECIFICITY OF P[19] VP8 IMPLICATIONS FOR ROTAVIRUS ZOONOSIS AND EVOLUTION. PLOS PATHOG. V. 13 06707 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5YMS - A2G GAL NAG n/a n/a
2 5YMT - GLC GAL NAG GAL n/a n/a
3 5VKS - GLC GAL NAG GAL FUC n/a n/a
4 5VKI - NGA THR GAL NAG 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: NGA THR GAL NAG; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA THR GAL NAG 1 1
2 A2G THR GAL NAG 0.806818 1
3 A2G THR GAL 0.73494 1
4 A2G GAL NAG 0.622222 0.941176
5 A2G SER GAL 0.537634 0.924528
6 GAL NAG 0.522727 0.882353
7 MGC GAL 0.477273 0.884615
8 A2G MBN GAL 0.464646 0.884615
9 SER A2G 0.450549 0.886792
10 BGC GAL NAG NAG GAL GAL 0.441441 0.941176
11 1GN ACY GAL 1GN BGC ACY GAL BGC 0.440367 0.941176
12 TNR 0.434783 0.867925
13 YZ0 MAN MAN NAG MAN 0.432432 0.884615
14 NDG GLA GLC NAG GLC RAM 0.429752 0.960784
15 A2G GAL 0.428571 0.882353
16 A2G NPO GAL 0.423077 0.753846
17 GYP GZL NAG 0.422018 0.836364
18 3YW 0.417582 0.807692
19 NDG GLA NAG GLC RAM 0.416667 0.960784
20 NDG NAG GLA NAG GLC RAM 0.416667 0.960784
21 NAG NAG MAN MAN MAN 0.415929 0.941176
22 NAG BMA MAN MAN MAN MAN 0.414414 0.882353
23 BMA Z4Y NAG 0.411215 0.865385
24 BMA MAN MAN NAG GAL NAG 0.410256 0.941176
25 NDG BMA MAN MAN NAG MAN MAN 0.409836 0.941176
26 NAG BDP NAG BDP NAG BDP NAG 0.409091 0.980392
27 GAL A2G MBN 0.407767 0.903846
28 H1M MAN MAN 0.40404 0.618182
29 NDG BMA MAN MAN NAG GAL NAG 0.401639 0.960784
30 MMA MAN MAN 0.4 0.653846
Similar Ligands (3D)
Ligand no: 1; Ligand: NGA THR GAL NAG; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VKI; Ligand: NGA THR 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: 5vki.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback