Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN A:1561;
Invalid;
none;
submit data
120.152 C7 H8 N2 [H]/N...
EPE A:2691;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
MN0 A:1000;
B:1000;
Valid;
Valid;
none;
none;
Kd = 0.42 mM
339.296 C12 H21 N O10 CO[C@...
MPD A:226;
A:4210;
B:225;
B:4210;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
NA A:1;
B:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:2000;
A:225;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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 1443 families.
1 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
2 3SIT - SIA GAL GLC n/a n/a
3 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
4 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
5 3SIS - MN0 GAL GLC n/a n/a
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 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 - NAG C8 H15 N O6 CC(=O)N[C@....
6 5YMT - GAL NAG GAL GLC n/a n/a
7 5VKS - GLC NAG GAL GAL FUC n/a n/a
8 5VKI - THR NGA GAL NAG n/a n/a
9 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
10 3SIT - SIA GAL GLC n/a n/a
11 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
12 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
13 3SIS - MN0 GAL GLC n/a n/a
14 5VX9 - FUC GAL NAG GAL BGC n/a n/a
15 5VX5 - FUC GAL NAG GAL BGC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 - A2G GAL NAG FUC n/a n/a
6 4DRV - A2G GLA FUC n/a n/a
7 4YG0 - GAL NAG GAL BGC n/a n/a
8 4YFZ - GAL NAG GAL BGC n/a n/a
9 5YMS - NAG C8 H15 N O6 CC(=O)N[C@....
10 5YMT - GAL NAG GAL GLC n/a n/a
11 5VKS - GLC NAG GAL GAL FUC n/a n/a
12 5VKI - THR NGA GAL NAG n/a n/a
13 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
14 3SIT - SIA GAL GLC n/a n/a
15 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
16 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
17 3SIS - MN0 GAL GLC n/a n/a
18 4YG6 - GAL NAG GAL BGC n/a n/a
19 5CB7 - A2G GLA FUC n/a n/a
20 5VX9 - FUC GAL NAG GAL BGC n/a n/a
21 5VX5 - FUC GAL NAG GAL BGC n/a n/a
22 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MN0; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 MN0 1 1
2 MNA 0.783333 0.959184
3 NGE 0.630769 0.916667
4 NGC 0.630769 0.916667
5 SID 0.583333 0.882353
6 NXD 0.567568 0.851852
7 NGC MBG 0.559524 0.903846
8 6KL 0.542857 0.903846
9 PH5 0.53012 0.851852
10 BND 0.52439 0.867925
11 18D 0.521127 0.897959
12 42D 0.5 0.9
13 SLB 0.485714 0.895833
14 SIA 0.485714 0.895833
15 MN0 GAL GLC 0.454545 0.849057
16 CNP 0.454545 0.792453
17 SIA NAG 0.449438 0.807018
18 NAG GAL NGC 0.446602 0.851852
19 SIA SIA SIA 0.43956 0.818182
20 SIA SIA 0.436782 0.818182
21 SLB SIA 0.436782 0.818182
22 MUS 0.43617 0.758621
23 SIA 2FG 0.433333 0.789474
24 SIA SIA SIA SIA SIA SIA SIA 0.431818 0.818182
25 GAL SIA 0.431818 0.849057
26 SLB SIA SIA 0.431818 0.818182
27 SIA GAL 0.422222 0.849057
28 4U2 0.414141 0.833333
29 SLT 0.414141 0.865385
30 NGC GAL NGA POL AZI 0.403509 0.69697
31 4U0 0.401961 0.849057
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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