Receptor
PDB id Resolution Class Description Source Keywords
3TB0 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHESUS ROTAVIRUS VP8* IN COMPLEX WITH N GLYCOLYLNEURAMINIC ACID RHESUS 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
1PE A:304;
 Invalid;
 none;
 submit data
238.278 C10 H22 O6 C(COC...
GOL A:302;
A:303;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MN0 A:301;
 Valid;
 none;
 submit data
339.296 C12 H21 N O10 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P3I 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHESUS ROTAVIRUS VP8* AT 295K RHESUS ROTAVIRUS BETA-SANDWICH VIRAL PROTEIN
Ref.: EFFECTS ON SIALIC ACID RECOGNITION OF AMINO ACID MU IN THE CARBOHYDRATE-BINDING CLEFT OF THE ROTAVIRUS PROTEIN GLYCOBIOLOGY V. 19 194 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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@....
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: MN0; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 MN0 1 1
2 MNA 0.783333 0.959184
3 NGC 0.630769 0.916667
4 NGE 0.630769 0.916667
5 SIA CMO 0.588235 0.94
6 SID 0.583333 0.882353
7 NXD 0.567568 0.851852
8 MBG NGC 0.559524 0.903846
9 6KL 0.542857 0.903846
10 PH5 0.53012 0.851852
11 BND 0.52439 0.867925
12 18D 0.521127 0.897959
13 42D 0.5 0.9
14 SIA 0.485714 0.895833
15 SLB 0.485714 0.895833
16 GLC GAL NGC 0.454545 0.849057
17 CNP 0.454545 0.792453
18 NAG SIA 0.449438 0.807018
19 GAL SIA 0.447059 0.849057
20 NAG GAL NGC 0.446602 0.851852
21 SIA SIA SIA 0.43956 0.818182
22 SIA SIA 0.436782 0.818182
23 MUS 0.43617 0.758621
24 2FG SIA 0.433333 0.789474
25 SLB SIA SIA SIA 0.431818 0.818182
26 SLB SIA SIA 0.431818 0.818182
27 SIA SIA SIA SIA SIA SIA SIA 0.431818 0.818182
28 SLB SIA SIA SIA SIA 0.431818 0.818182
29 NGA POL GAL NGC AZI 0.403509 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: MN0; Similar ligands found: 4
No: Ligand Similarity coefficient
1 SFJ 0.9266
2 DAN 0.9010
3 DF4 0.8619
4 9AM 0.8613
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P3I; Ligand: MNA; 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: 2p3i.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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