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 1256 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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 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 3TAY Kd = 0.42 mM MN0 C12 H21 N O10 CO[C@@]1(C....
6 3SIT - SIA GAL GLC n/a n/a
7 5CA6 - PLM C16 H32 O2 CCCCCCCCCC....
8 2I2S - MNA C12 H21 N O9 CC(=O)N[C@....
9 3SIS - MN0 GAL GLC n/a n/a
10 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 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 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 4YG6 - GAL NAG GAL BGC n/a n/a
15 5CB7 - A2G GLA FUC n/a n/a
16 1KQR - MNA C12 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MNA; Similar ligands found: 68
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 SIA 0.629032 0.895833
9 SLB 0.629032 0.895833
10 CNP 0.57971 0.792453
11 SIA NAG 0.555556 0.807018
12 SLB SIA 0.544304 0.851852
13 SIA SIA 0.544304 0.851852
14 GAL SIA 0.544304 0.833333
15 SIA SIA SIA 0.542169 0.851852
16 SIA GAL 0.5375 0.849057
17 SLB SIA SIA SIA SIA 0.5375 0.851852
18 SIA SIA SIA SLB 0.5375 0.851852
19 SLB SIA SIA 0.5375 0.851852
20 SIA SIA SIA SIA SIA SIA SIA 0.5375 0.851852
21 SIA 2FG 0.536585 0.789474
22 MUS 0.534884 0.789474
23 42D 0.521739 0.9
24 SLT 0.505495 0.865385
25 4U2 0.505495 0.867925
26 PH5 0.493976 0.818182
27 4U0 0.489362 0.849057
28 4U1 0.484211 0.851852
29 79J 0.479452 0.918367
30 18D 0.478873 0.86
31 SFJ 0.478261 0.792453
32 FSI 0.471429 0.811321
33 NGC 0.471429 0.877551
34 SIO 0.467532 0.959184
35 SIA SIA GAL 0.457447 0.836364
36 SIA GAL A2G 0.452632 0.851852
37 NGA GAL SIA 0.452632 0.851852
38 AXP 0.450704 0.719298
39 EQP 0.450704 0.719298
40 SIA 2FG NAG 0.44898 0.793103
41 SIA NAG GAL 0.44898 0.807018
42 SIA WIA 0.448276 0.824561
43 BGC GAL SIA 0.447917 0.849057
44 SIA BGC GAL 0.447917 0.849057
45 GLA GLC SIA 0.447917 0.849057
46 SIA GAL BGC 0.447917 0.849057
47 SIA GAL GLC 0.447917 0.849057
48 GAL BGC SIA 0.447917 0.849057
49 BGC SIA GAL 0.447917 0.849057
50 SIA GAL NAG 0.447917 0.851852
51 NAG SIA GAL 0.447917 0.851852
52 SIA GAL NGA 0.443299 0.851852
53 SIA NAG GAL GAL 0.441176 0.836364
54 NAG GAL SIA 0.438776 0.836364
55 NGC MBG 0.438202 0.867925
56 5N6 GAL 0.428571 0.886792
57 GAL TNR SIA 0.427184 0.821429
58 GAL SIA NGA GAL 0.427184 0.851852
59 SIA GAL NGA GAL 0.413462 0.851852
60 GAL SIA NGA GAL SIA 0.413462 0.851852
61 GAL NGA GAL SIA 0.413462 0.851852
62 SIA GAL MAG FUC 0.411215 0.886792
63 SIA GAL NAG GAL 0.411215 0.836364
64 GAL NAG SIA GAL 0.411215 0.836364
65 SIA GAL NAG SIA 0.409524 0.836364
66 SIA GAL NDG SIA 0.409524 0.807018
67 SIA GAL NGS 0.40566 0.69697
68 NAG GAL NGC 0.403846 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P3I; Ligand: MNA; Similar sites found: 48
This union binding pocket(no: 1) in the query (biounit: 2p3i.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TWJ SAM 0.00634 0.40069 None
2 4YEF 4CQ 0.02844 0.40038 None
3 1QFY FAD 0.01988 0.40811 2.48447
4 1QFY NAP 0.01988 0.40811 2.48447
5 3MHP FAD 0.01063 0.40542 2.48447
6 1FND A2P 0.02513 0.40172 2.48447
7 2PIA FMN 0.01022 0.4203 3.10559
8 2XMY CDK 0.0415 0.40687 3.10559
9 4RHS SIA SIA GAL 0.003647 0.43262 3.27869
10 5FQK 6NT 0.009466 0.41115 3.72671
11 3NYQ MCA 0.01852 0.41099 3.72671
12 3OZV FAD 0.04857 0.40271 3.72671
13 3OZV ECN 0.04735 0.40271 3.72671
14 2BVE PH5 0.004859 0.40323 4.20168
15 3AHO 3A2 0.008339 0.43975 4.34783
16 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02271 0.42843 4.34783
17 2Q2V NAD 0.0199 0.40088 4.34783
18 1FQ5 0GM 0.03233 0.40007 4.34783
19 5BV6 35G 0.003161 0.43033 4.60526
20 4MCC 21X 0.000278 0.48767 4.96894
21 3FJO FAD 0.001707 0.44285 4.96894
22 3QFS FAD 0.007715 0.43491 4.96894
23 5FA6 FAD 0.02331 0.42053 4.96894
24 5FA6 FMN 0.02331 0.42053 4.96894
25 5FA6 NAP 0.02374 0.42053 4.96894
26 5F5N NAD 0.02912 0.40956 4.96894
27 1P9P SAH 0.0001067 0.51711 5.59006
28 2RDG NDG FUC SIA GAL 0.001989 0.44933 5.59006
29 1W0H AMP 0.008734 0.41867 5.59006
30 1TLL FAD 0.01227 0.40858 5.59006
31 4TWP AXI 0.004663 0.45698 6.21118
32 4O6W ACE PRO LEU 2SO SER TPO NH2 0.006578 0.43148 6.21118
33 5IVE 6E8 0.01346 0.42702 6.21118
34 5GVL GI8 0.04888 0.40432 6.21118
35 5GVL PLG 0.04888 0.40432 6.21118
36 2PN6 GLN 0.02987 0.41064 6.66667
37 1G51 AMO 0.02043 0.42383 6.8323
38 4XYM A12 0.01306 0.4187 7.45342
39 5N7O 69Y 0.006057 0.40734 7.45342
40 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.01018 0.40197 7.45342
41 3QDU CBS CBS 0.005425 0.41679 9.09091
42 2HBL AMP 0.005986 0.4022 10.559
43 5FKS BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.01174 0.40951 11.8012
44 1C5C TK4 0.01173 0.40264 12.4224
45 5GXU FAD 0.005482 0.43395 13.6646
46 2WOX NDP 0.04323 0.40303 15.528
47 4Q9N NAI 0.01661 0.42908 16.1491
48 4PIV NDP 0.01675 0.43025 24.2236
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