Receptor
PDB id Resolution Class Description Source Keywords
3SIT 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PORCINE CRW-8 ROTAVIRUS VP8* IN COMPLEX ACERAMIDO-GM3 PORCINE ROTAVIRUS BETA SANDWICH LECTIN GM3 SUGAR BINDING PROTEIN VIRAL PRO
Ref.: NOVEL STRUCTURAL INSIGHTS INTO ROTAVIRUS RECOGNITIO GANGLIOSIDE GLYCAN RECEPTORS. J.MOL.BIOL. V. 413 929 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MRD A:4210;
B:4210;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@H...
NA A:3000;
B:3001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
GLC GAL SIA C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TAY 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PORCINE ROTAVIRUS CRW-8 VP8* IN COMPLEX GLYCOLYLNEURAMINIC ACID PORCINE ROTAVIRUS BETA SANDWICH LECTIN SUGAR BINDING PROTEIN VIRAL PROTEIN
Ref.: STRUCTURAL BASIS OF ROTAVIRUS STRAIN PREFERENCE TOW N-ACETYL- OR N-GLYCOLYLNEURAMINIC ACID-CONTAINING R J.VIROL. V. 86 13456 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
2 3SIT - GLC GAL SIA n/a n/a
3 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
4 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
5 3SIS - GLC GAL NGC 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: GLC GAL SIA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GAL SIA; Similar ligands found: 9
No: Ligand Similarity coefficient
1 GLC GAL SIA 1.0000
2 BGC GAL SIA 0.9887
3 NAG GAL SIA 0.9303
4 NAG 2FG SIA 0.9284
5 GLC GAL NGC 0.9282
6 GAL BGC SIA 0.9156
7 NGA GAL SIA 0.8915
8 NAG GAL NGC 0.8628
9 A2G GAL SIA 0.8614
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TAY; Ligand: MN0; 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: 3tay.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3TAY; Ligand: MN0; 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: 3tay.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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