Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MNA A:1000;
Valid;
none;
Kd = 0.33 mM
323.296 C12 H21 N O9 CC(=O...
SO4 A:3000;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: MNA; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 MNA 1 1
2 MN0 0.783333 0.959184
3 SIA CMO 0.75 0.979592
4 SID 0.734375 0.92
5 NXD 0.712121 0.886792
6 6KL 0.666667 0.903846
7 BND 0.648649 0.903846
8 SLB 0.629032 0.895833
9 SIA 0.629032 0.895833
10 CNP 0.57971 0.792453
11 GAL SIA 0.558442 0.849057
12 NAG SIA 0.555556 0.807018
13 SIA SIA 0.544304 0.851852
14 SIA SIA SIA 0.542169 0.851852
15 SLB SIA SIA SIA 0.5375 0.851852
16 SLB SIA SIA SIA SIA 0.5375 0.851852
17 SIA SIA SIA SIA SIA SIA SIA 0.5375 0.851852
18 SLB SIA SIA 0.5375 0.851852
19 2FG SIA 0.536585 0.789474
20 MUS 0.534884 0.789474
21 42D 0.521739 0.9
22 PH5 0.493976 0.818182
23 79J 0.479452 0.918367
24 18D 0.478873 0.86
25 SFJ 0.478261 0.792453
26 NGC 0.471429 0.877551
27 NGE 0.471429 0.877551
28 FSI 0.471429 0.811321
29 SIO 0.467532 0.959184
30 GAL SIA SIA 0.457447 0.836364
31 A2G GAL SIA 0.452632 0.851852
32 AXP 0.450704 0.719298
33 EQP 0.450704 0.719298
34 NAG 2FG SIA 0.44898 0.793103
35 WIA SIA 0.448276 0.824561
36 NAG GAL SIA 0.447917 0.851852
37 BGC GAL SIA 0.443299 0.833333
38 GAL SIA NGA 0.443299 0.851852
39 GAL NAG GAL SIA 0.441176 0.836364
40 MBG NGC 0.438202 0.867925
41 GAL 5N6 0.428571 0.886792
42 GAL SIA NGA GAL 0.427184 0.836364
43 SIA GAL NGA GAL 0.427184 0.851852
44 NGA GAL SIA 0.425743 0.867925
45 GAL NGA GAL SIA 0.413462 0.851852
46 GAL SIA NGA GAL SIA 0.413462 0.851852
47 MAG FUC GAL SIA 0.411215 0.886792
48 NDG GAL SIA SIA 0.409524 0.807018
49 NAG GAL SIA SIA 0.409524 0.836364
50 NGS GAL SIA 0.40566 0.676471
51 NAG GAL NGC 0.403846 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: MNA; Similar ligands found: 8
No: Ligand Similarity coefficient
1 DAN 0.9230
2 DF4 0.8969
3 4AM 0.8789
4 49A 0.8728
5 9AM 0.8727
6 KDM 0.8700
7 E3M 0.8696
8 K99 0.8540
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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