Receptor
PDB id Resolution Class Description Source Keywords
5BNN 2.32 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ENTEROVIRUS D68 IN COMPLEX WITH 6 ENTEROVIRUS D68 ENTEROVIRUS CAPSID BETA JELLY ROLL RECEPTOR ICOSAHEDRAL VIRUS
Ref.: SIALIC ACID-DEPENDENT CELL ENTRY OF HUMAN ENTEROVIR NAT COMMUN V. 6 8865 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL SIA E:1;
 Valid;
 none;
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632.545 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WM8 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ENTEROVIRUS D68 ENTEROVIRUS D68 ENTEROVIRUS CAPSID BETA JELLY ROLL VIRUS
Ref.: VIRUS STRUCTURE. STRUCTURE AND INHIBITION OF EV-D68 THAT CAUSES RESPIRATORY ILLNESS IN CHILDREN. SCIENCE V. 347 71 2015
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5BNO - NAG GAL SIA n/a n/a
2 5BNP - NAG GAL SIA n/a n/a
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - BGC GAL SIA n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5BNO - NAG GAL SIA n/a n/a
2 5BNP - NAG GAL SIA n/a n/a
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - BGC GAL SIA n/a n/a
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5BNO - NAG GAL SIA n/a n/a
2 5BNP - NAG GAL SIA n/a n/a
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - BGC GAL SIA n/a n/a
6 6T48 - GSH C10 H17 N3 O6 S C(CC(=O)N[....
7 6T4C - GSH C10 H17 N3 O6 S C(CC(=O)N[....
8 1NCQ - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
9 4Q4X - SIA C11 H19 N O9 CC(=O)N[C@....
10 4Q4Y - SIA C11 H19 N O9 CC(=O)N[C@....
11 1ND2 - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL SIA; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA 1 1
2 BGC GAL NAG GAL SIA 0.82243 0.962264
3 NAG GAL 5N6 0.719626 0.944444
4 NAG GAL NAG GAL SIA 0.716814 0.962264
5 GAL NAG GAL SIA 0.694444 0.962264
6 BGC GAL SIA NGA GAL 0.649573 0.943396
7 GAL NGA GAL SIA 0.648649 0.943396
8 BGC GAL SIA NAG 0.634783 0.943396
9 BGC GAL GLA NGA GAL SIA 0.621849 0.943396
10 BGC GAL SIA SIA 0.615385 0.925926
11 NAG GAL SIA SIA 0.614035 0.962264
12 BGC GAL SIA NGA GAL SIA 0.613445 0.943396
13 GAL SIA 0.608247 0.980392
14 GLC GAL NGC 0.594595 0.942308
15 SIA GAL NGA GAL 0.591304 0.943396
16 BGC GAL SIA NGA GAL FUC 0.581395 0.943396
17 NAG GAL SIA 0.576577 0.943396
18 GAL NGA GAL SIA SIA 0.576 0.925926
19 NDG GAL SIA SIA 0.57265 0.927273
20 C4W NAG FUC BMA MAN NAG GAL SIA 0.568345 0.836066
21 BGC GAL SIA NGA SIA 0.565891 0.925926
22 GAL SIA NGA 0.557522 0.943396
23 NAG SIA 0.542857 0.892857
24 GAL SIA NGA GAL 0.537815 0.962264
25 GAL SIA NGA GAL SIA 0.537815 0.943396
26 NAG GAL NGC 0.529412 0.943396
27 NGS GAL SIA 0.528926 0.746269
28 A2G GAL SIA 0.526316 0.943396
29 NAG FUC GAL SIA 0.520325 0.943396
30 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.519737 0.836066
31 2FG SIA 0.514019 0.909091
32 SIA CMO 0.5 0.851852
33 GAL NAG FUC GAL SIA 0.496124 0.943396
34 NAG 2FG SIA 0.495798 0.877193
35 NGS FUC GLA SIA 0.492424 0.746269
36 NGA GAL SIA 0.487603 0.924528
37 GAL SIA NGA GAL SIA SIA 0.484848 0.925926
38 MAG FUC GAL SIA 0.484127 0.907407
39 NAG GAL PKM 0.483607 0.925926
40 GAL SIA SIA 0.478632 0.925926
41 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.460432 0.927273
42 GAL 5N6 0.45614 0.943396
43 BGC 16C GAL SIA 0.452055 0.822581
44 BGC GAL NGA GAL 0.447619 0.882353
45 MNA 0.443299 0.833333
46 GLC GLC FRU 0.442308 0.648148
47 BGC GAL NAG GAL 0.439252 0.882353
48 MBG NGC 0.438596 0.924528
49 BGC GAL NGA 0.436893 0.882353
50 SIA SIA 0.436364 0.907407
51 BGC 18C GAL SIA 0.436242 0.822581
52 WIA SIA 0.433628 0.910714
53 SLB SIA SIA SIA SIA 0.432432 0.907407
54 SLB SIA SIA SIA 0.432432 0.907407
55 SIA SIA SIA SIA SIA SIA SIA 0.432432 0.907407
56 SLB SIA SIA 0.432432 0.907407
57 BGC CEQ GAL SLB NGA GAL SIA SIA 0.430464 0.793651
58 NGA POL GAL NGC AZI 0.42963 0.769231
59 NAG G6S 0.428571 0.738462
60 SIA SIA SIA 0.426087 0.907407
61 CEQ BGC NGA GAL SIA SIA 0.423841 0.784615
62 BGC GAL NAG NAG GAL GAL 0.423729 0.867925
63 BGC GAL GLA NGA GAL 0.423423 0.882353
64 A2G THR ALA PRO GLY GLY NAG SIA 0.418182 0.73913
65 GLY PRO ALA THR PRO ALA PRO A2G SIA 0.417722 0.73913
66 BGC 18C GAL SIA NGA GAL 0.417178 0.822581
67 Z3Q GAL 5N6 0.414815 0.793651
68 BGC GLC GLC 0.41 0.647059
69 BGC GAL NAG 0.407407 0.882353
70 C5P SIA 0.404412 0.675676
71 BGC GAL GLA NGA 0.401786 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL SIA; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GLA SIA 0.9909
2 GLC GAL SIA 0.9887
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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