Receptor
PDB id Resolution Class Description Source Keywords
5BNO 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN ENTEROVIRUS D68 IN COMPLEX WITH 6 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
4U1 C:301;
Valid;
none;
submit data
674.603 C25 H42 N2 O19 CC(=O...
View in 3D viewer
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: 4U1; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 4U1 1 1
2 4U0 0.84375 0.961538
3 NAG GAL SIA 0.835052 0.981132
4 4U2 0.68932 0.980769
5 GAL NAG SIA GAL 0.663717 0.981132
6 SIA GAL NAG GAL 0.663717 0.981132
7 SIA GAL NAG 0.62963 0.962264
8 NAG SIA GAL 0.62963 0.962264
9 BGC GAL NAG SIA GAL 0.619835 0.981132
10 SIA GAL NAG GAL BGC 0.619835 0.981132
11 SIA GAL NAG GAL GLC 0.619835 0.981132
12 SLT 0.581818 0.942308
13 NAG GAL NGC 0.577586 0.925926
14 GAL SIA 0.574257 0.943396
15 SIA NAG GAL GAL 0.57265 0.981132
16 SIA NAG GAL 0.556522 0.945455
17 GAL TNR SIA 0.546219 0.962963
18 SIA GAL NGS 0.53719 0.784615
19 SIA GAL BGC 0.530435 0.924528
20 BGC SIA GAL 0.530435 0.924528
21 SIA BGC GAL 0.530435 0.924528
22 SIA GAL GLC 0.530435 0.924528
23 GAL BGC SIA 0.530435 0.924528
24 GLA GLC SIA 0.530435 0.924528
25 BGC GAL SIA 0.530435 0.924528
26 SIA GAL NAG SIA 0.516393 0.981132
27 GAL NDG 0.51087 0.865385
28 NLC 0.51087 0.865385
29 NDG GAL 0.51087 0.865385
30 G6S NAG 0.51 0.707692
31 GAL SIA NGA GAL 0.508197 0.962264
32 BGC GAL SIA NGA GAL 0.503876 0.962264
33 GAL NGA GAL BGC SIA 0.503876 0.962264
34 GAL NGA SIA GAL BGC 0.503876 0.962264
35 SIA GAL BGC NGA GAL 0.503876 0.962264
36 SIA GAL NGA GAL 0.495935 0.962264
37 GAL NGA GAL SIA 0.495935 0.962264
38 NAG FUC SIA GAL 0.492063 0.962264
39 NDG FUC SIA GAL 0.492063 0.962264
40 SIA GLA NAG FUC 0.492063 0.962264
41 SIA GAL NAG FUC 0.492063 0.962264
42 FUC NDG GAL SIA 0.492063 0.962264
43 SIA GAL NDG FUC 0.492063 0.962264
44 SIA GAL BGC NGA 0.488189 0.962264
45 BGC GAL SIA NGA 0.488189 0.962264
46 GAL BGC SIA NGA 0.488189 0.962264
47 MNA 0.484211 0.851852
48 NGA GAL SIA 0.483051 0.962264
49 SIA GAL A2G 0.483051 0.962264
50 SIA GAL NDG SIA 0.48 0.945455
51 SIA GAL NGA 0.475 0.962264
52 BGC GAL SIA SIA GAL NGA 0.473282 0.962264
53 GAL BGC GAL SIA NGA SIA 0.473282 0.962264
54 SIA SIA GLA BGC 0.472868 0.944444
55 BGC SIA SIA GAL 0.472868 0.944444
56 SIA GAL 0.46789 0.924528
57 NAG GAL GAL 0.465347 0.865385
58 MAN BMA NAG 0.465347 0.865385
59 GLA GAL NAG 0.465347 0.865385
60 GAL SIA NGA GAL SIA 0.460317 0.962264
61 SIA 2FG 0.455357 0.859649
62 SIA 2FG NAG 0.455285 0.894737
63 NAG FUC 0.453608 0.846154
64 MN0 GAL GLC 0.447154 0.888889
65 SIA GLA NGS FUC 0.445255 0.784615
66 SIA SIA GAL NGA GAL 0.445255 0.944444
67 NAG GAL GAL NAG 0.444444 0.923077
68 GAL NAG GAL NAG GAL NAG 0.444444 0.942308
69 NAG BMA MAN MAN MAN MAN 0.442478 0.865385
70 SIA GAL SIA GLC NGA 0.439716 0.944444
71 SIA GAL SIA BGC NGA 0.439716 0.944444
72 SIA GAL MAG FUC 0.435115 0.925926
73 SIA CMO 0.434343 0.836364
74 MAN MAN NAG MAN NAG 0.432203 0.923077
75 NAG NAG BMA MAN MAN 0.432203 0.923077
76 SIA NAG 0.429825 0.910714
77 423 0.429752 0.684211
78 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.426573 0.962963
79 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.426573 0.962963
80 FUC GAL NAG 0.424528 0.884615
81 FUL GAL NAG 0.424528 0.884615
82 FUC GAL NDG 0.424528 0.884615
83 NDG GAL FUC 0.424528 0.884615
84 DR2 0.424528 0.884615
85 425 0.422764 0.684211
86 BGC GAL SIA NGA GAL SIA 0.421769 0.822581
87 CBS 0.42 0.923077
88 NAG GDL 0.42 0.923077
89 NAG NDG 0.42 0.923077
90 SIA GAL BGC 16C 0.42 0.83871
91 CBS CBS 0.42 0.923077
92 NAG NAG NAG NAG NAG 0.417476 0.942308
93 NAG NAG NAG 0.417476 0.942308
94 NDG NAG NAG NDG 0.417476 0.942308
95 NDG NAG NAG 0.417476 0.942308
96 CTO 0.417476 0.942308
97 NAG NAG NAG NAG NDG 0.417476 0.942308
98 NDG NAG NAG NAG 0.417476 0.942308
99 NDG NAG NAG NDG NAG 0.417476 0.942308
100 NAG NAG NAG NDG 0.417476 0.942308
101 NAG NAG NAG NAG NAG NAG 0.417476 0.942308
102 NAG NAG NAG NAG 0.417476 0.942308
103 NAG NAG NAG NAG NAG NAG NAG NAG 0.417476 0.942308
104 NAG NAG NDG 0.417476 0.942308
105 NAG NAG NAG NAG NDG NAG 0.417476 0.942308
106 SIA SIA GAL NGA GAL SIA 0.417266 0.944444
107 SIA SIA GAL 0.414634 0.944444
108 GAL BGC NAG GAL 0.412844 0.865385
109 NAG MAN MAN MAN NAG GAL NAG GAL 0.41129 0.942308
110 NAG MAN GAL BMA NAG MAN NAG GAL 0.41129 0.942308
111 MAN BMA NAG NAG MAN NAG GAL GAL 0.41129 0.942308
112 NAG MAN GAL BMA NDG MAN NAG GAL 0.41129 0.942308
113 UNU GAL NAG 0.410714 0.90566
114 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409836 0.865385
115 SIA 0.408163 0.826923
116 SLB 0.408163 0.826923
117 BGC 18C GAL SIA 0.405229 0.83871
118 NAG GAL NAG 0.40367 0.923077
119 HS2 0.401869 0.833333
120 CTO TMX 0.4 0.833333
121 PH5 0.4 0.857143
122 TCG 0.4 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
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