Receptor
PDB id Resolution Class Description Source Keywords
5BNP 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ENTEROVIRUS D68 IN COMPLEX WITH 3 ENTEROVIRUS D68 ENTEROVIRUS CAPSID BETA JELLY ROLL VIRUS RECEPTOR
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
4U2 A:301;
Valid;
none;
submit data
674.603 C25 H42 N2 O19 CC(=O...
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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 1256 families.
1 5BNO - 4U1 C25 H42 N2 O19 CC(=O)N[C@....
2 5BNP - 4U2 C25 H42 N2 O19 CC(=O)N[C@....
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - 4U0 C23 H39 N O19 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5BNO - 4U1 C25 H42 N2 O19 CC(=O)N[C@....
2 5BNP - 4U2 C25 H42 N2 O19 CC(=O)N[C@....
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - 4U0 C23 H39 N O19 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5BNO - 4U1 C25 H42 N2 O19 CC(=O)N[C@....
2 5BNP - 4U2 C25 H42 N2 O19 CC(=O)N[C@....
3 4WM7 - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
4 4WM8 - DKA C10 H20 O2 CCCCCCCCCC....
5 5BNN - 4U0 C23 H39 N O19 CC(=O)N[C@....
6 1NCQ - W11 C18 H18 F3 N3 O3 Cc1cc(cc(c....
7 1PVC - ILE SER GLU VAL n/a n/a
8 1ND2 - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4U2; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 4U2 1 1
2 NAG SIA GAL 0.829787 0.980769
3 SIA GAL NAG 0.829787 0.980769
4 SLT 0.827957 0.960784
5 NAG GAL NGC 0.754902 0.943396
6 4U1 0.68932 0.980769
7 BGC SIA GAL 0.686275 0.942308
8 GLA GLC SIA 0.686275 0.942308
9 SIA GAL GLC 0.686275 0.942308
10 SIA BGC GAL 0.686275 0.942308
11 GAL BGC SIA 0.686275 0.942308
12 SIA GAL BGC 0.686275 0.942308
13 BGC GAL SIA 0.686275 0.942308
14 SIA GAL NGS 0.685185 0.796875
15 NGA GAL SIA 0.644231 0.980769
16 SIA GAL A2G 0.644231 0.980769
17 NAG GAL SIA 0.641509 0.962264
18 SIA GAL NGA GAL 0.621622 0.980769
19 GAL NGA GAL SIA 0.621622 0.980769
20 SIA SIA GLA BGC 0.603448 0.962264
21 BGC SIA SIA GAL 0.603448 0.962264
22 SIA GAL NDG FUC 0.6 0.980769
23 SIA GAL NAG FUC 0.6 0.980769
24 NDG FUC SIA GAL 0.6 0.980769
25 NAG FUC SIA GAL 0.6 0.980769
26 FUC NDG GAL SIA 0.6 0.980769
27 SIA GLA NAG FUC 0.6 0.980769
28 GAL SIA NGA GAL SIA 0.59292 0.980769
29 BGC GAL SIA SIA GAL NGA 0.588235 0.980769
30 GAL BGC GAL SIA NGA SIA 0.588235 0.980769
31 SIA GAL NAG SIA 0.587719 0.962264
32 MN0 GAL GLC 0.581818 0.90566
33 4U0 0.572727 0.942308
34 SIA GAL NDG SIA 0.560345 0.927273
35 SIA GAL 0.56 0.942308
36 SIA SIA GAL NGA GAL 0.552 0.962264
37 SIA GAL MAG FUC 0.546219 0.943396
38 GAL NGA SIA GAL BGC 0.544715 0.980769
39 SIA GAL BGC NGA GAL 0.544715 0.980769
40 GAL NGA GAL BGC SIA 0.544715 0.980769
41 BGC GAL SIA NGA GAL 0.544715 0.980769
42 SIA GAL NAG GAL BGC 0.536 0.962264
43 SIA GAL NAG GAL GLC 0.536 0.962264
44 BGC GAL NAG SIA GAL 0.536 0.962264
45 SIA SIA GAL NGA GAL SIA 0.531746 0.962264
46 SIA GAL BGC NGA 0.528926 0.980769
47 BGC GAL SIA NGA 0.528926 0.980769
48 GAL BGC SIA NGA 0.528926 0.980769
49 SIA GLA NGS FUC 0.527559 0.796875
50 GAL SIA NGA GAL 0.525424 0.980769
51 SIA 2FG NAG 0.521739 0.910714
52 SIA GAL NAG GAL 0.520661 0.962264
53 GAL NAG SIA GAL 0.520661 0.962264
54 BGC GAL SIA NGA GAL SIA 0.518519 0.836066
55 SIA 2FG 0.514286 0.875
56 NGC GAL NGA POL AZI 0.507937 0.769231
57 MNA 0.505495 0.867925
58 SIA GAL NGA 0.504348 0.980769
59 MAN BMA NAG 0.5 0.882353
60 NAG GAL GAL 0.5 0.882353
61 GLA GAL NAG 0.5 0.882353
62 SIA NAG GAL 0.495726 0.927273
63 5N6 GAL 0.495413 0.943396
64 SIA GAL BGC 16C 0.492857 0.822581
65 SIA SIA GAL 0.491228 0.962264
66 NGC MBG 0.490741 0.888889
67 SIA NAG GAL GAL 0.487603 0.962264
68 NLC 0.483516 0.882353
69 NDG GAL 0.483516 0.882353
70 GAL NDG 0.483516 0.882353
71 Z3Q GAL 5N6 0.480315 0.822581
72 NAG GAL GAL NAG 0.475728 0.941176
73 GAL NAG GAL NAG GAL NAG 0.475728 0.960784
74 BGC 18C GAL SIA 0.475524 0.822581
75 NAG GAL NAG 0.475248 0.941176
76 SIA GAL SIA BGC NGA 0.474074 0.962264
77 SIA GAL SIA GLC NGA 0.474074 0.962264
78 BGC GAL CEQ SLB NGA GAL SIA SIA 0.458904 0.85
79 SIA CMO 0.452632 0.851852
80 GAL TNR SIA 0.451613 0.944444
81 GAL SIA 0.448598 0.924528
82 NAG FUC 0.442105 0.862745
83 UNU GAL NAG 0.425926 0.923077
84 SLB 0.425532 0.843137
85 SIA 0.425532 0.843137
86 NAG NDG 0.42268 0.941176
87 CBS CBS 0.42268 0.941176
88 CBS 0.42268 0.941176
89 NAG GDL 0.42268 0.941176
90 MUS 0.422414 0.810345
91 NAG NAG NAG NAG NDG NAG 0.42 0.960784
92 NAG NAG NAG NAG NAG NAG 0.42 0.960784
93 NDG NAG NAG NAG 0.42 0.960784
94 CTO 0.42 0.960784
95 NAG NAG NAG NAG NDG 0.42 0.960784
96 NDG NAG NAG 0.42 0.960784
97 NDG NAG NAG NDG NAG 0.42 0.960784
98 NAG NAG NAG NAG NAG 0.42 0.960784
99 NAG NAG NDG 0.42 0.960784
100 NDG NAG NAG NDG 0.42 0.960784
101 NAG NAG NAG NDG 0.42 0.960784
102 NAG NAG NAG NAG NAG NAG NAG NAG 0.42 0.960784
103 NAG NAG NAG 0.42 0.960784
104 NAG NAG NAG NAG 0.42 0.960784
105 NAG BMA MAN MAN MAN MAN 0.419643 0.882353
106 HS2 0.417476 0.849057
107 CTO TMX 0.415094 0.847458
108 TCG 0.415094 0.847458
109 MN0 0.414141 0.833333
110 G6S NAG 0.413462 0.71875
111 SIA GAL SIA BGC NGA CEQ 0.413333 0.784615
112 SID 0.411765 0.8
113 MAN MAN NAG MAN NAG 0.410256 0.941176
114 NAG NAG BMA MAN MAN 0.410256 0.941176
115 NAG GAL GAL NAG GAL 0.407407 0.941176
116 BEK GAL NAG 0.405172 0.830508
117 FUC GAL NDG 0.4 0.901961
118 FUL GAL NAG 0.4 0.901961
119 NDG GAL FUC 0.4 0.901961
120 DR2 0.4 0.901961
121 FUC GAL NAG 0.4 0.901961
Similar Binding Sites (Proteins are less than 50% similar to leader)
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