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
4U0 C:301;
Valid;
none;
submit data
633.551 C23 H39 N 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: 4U0; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 4U0 1 1
2 4U1 0.84375 0.961538
3 NAG GAL SIA 0.701923 0.943396
4 SLT 0.696078 0.98
5 BGC GAL NAG SIA GAL 0.695652 0.943396
6 SIA GAL NAG GAL GLC 0.695652 0.943396
7 SIA GAL NAG GAL BGC 0.695652 0.943396
8 GAL NAG SIA GAL 0.654867 0.943396
9 SIA GAL NAG GAL 0.654867 0.943396
10 SIA GAL GLC 0.635514 0.960784
11 BGC SIA GAL 0.635514 0.960784
12 SIA GAL BGC 0.635514 0.960784
13 BGC GAL SIA 0.635514 0.960784
14 GLA GLC SIA 0.635514 0.960784
15 GAL BGC SIA 0.635514 0.960784
16 SIA BGC GAL 0.635514 0.960784
17 GAL SIA 0.612245 0.980392
18 GAL NGA SIA GAL BGC 0.595041 0.924528
19 BGC GAL SIA NGA GAL 0.595041 0.924528
20 SIA GAL BGC NGA GAL 0.595041 0.924528
21 GAL NGA GAL BGC SIA 0.595041 0.924528
22 SIA GAL NGA GAL 0.591304 0.924528
23 GAL NGA GAL SIA 0.591304 0.924528
24 SIA NAG GAL GAL 0.591304 0.943396
25 GAL BGC SIA NGA 0.579832 0.924528
26 SIA GAL BGC NGA 0.579832 0.924528
27 BGC GAL SIA NGA 0.579832 0.924528
28 4U2 0.572727 0.942308
29 SIA SIA GLA BGC 0.561983 0.907407
30 BGC SIA SIA GAL 0.561983 0.907407
31 SIA NAG GAL 0.561404 0.909091
32 BGC GAL SIA SIA GAL NGA 0.560976 0.924528
33 GAL BGC GAL SIA NGA SIA 0.560976 0.924528
34 GAL TNR SIA 0.550847 0.925926
35 MN0 GAL GLC 0.53913 0.923077
36 GAL SIA NGA GAL 0.537815 0.924528
37 SIA SIA GAL NGA GAL 0.527132 0.907407
38 NAG SIA GAL 0.521739 0.924528
39 SIA GAL NAG 0.521739 0.924528
40 SIA GAL SIA GLC NGA 0.518797 0.907407
41 SIA GAL SIA BGC NGA 0.518797 0.907407
42 SIA GAL NAG SIA 0.508197 0.943396
43 SIA GAL NGA 0.504274 0.924528
44 BGC GAL SIA NGA GAL SIA 0.496403 0.790323
45 MNA 0.489362 0.849057
46 GAL SIA NGA GAL SIA 0.487805 0.924528
47 SIA GAL 0.485981 0.960784
48 SIA GAL NDG SIA 0.483871 0.909091
49 SIA GAL NGS 0.48 0.753846
50 NAG GAL NGC 0.479675 0.924528
51 SIA GAL A2G 0.474576 0.924528
52 NGA GAL SIA 0.474576 0.924528
53 FUC NDG GAL SIA 0.472441 0.924528
54 SIA GAL NDG FUC 0.472441 0.924528
55 SIA GLA NAG FUC 0.472441 0.924528
56 NAG FUC SIA GAL 0.472441 0.924528
57 SIA GAL NAG FUC 0.472441 0.924528
58 NDG FUC SIA GAL 0.472441 0.924528
59 SIA 2FG 0.459459 0.890909
60 SIA GLA NGS FUC 0.448529 0.753846
61 SIA 2FG NAG 0.447154 0.859649
62 GLC GLC FRU 0.442308 0.660377
63 SIA SIA GAL NGA GAL SIA 0.441176 0.907407
64 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.439716 0.925926
65 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.439716 0.925926
66 GAL NAG GAL BGC 0.439252 0.9
67 BGC GAL NAG GAL 0.439252 0.9
68 LAT NAG GAL 0.439252 0.9
69 SIA CMO 0.438776 0.833333
70 SIA GAL MAG FUC 0.438462 0.888889
71 NGA GAL BGC 0.436893 0.9
72 SIA NAG 0.433628 0.875
73 423 0.433333 0.657895
74 SIA GAL BGC 16C 0.432432 0.806452
75 GLC GAL NAG GAL 0.431193 0.9
76 SIA SIA GAL 0.429752 0.907407
77 SIA 0.427083 0.86
78 SLB 0.427083 0.86
79 425 0.42623 0.657895
80 GAL NGA GLA BGC GAL 0.423423 0.9
81 BGC 18C GAL SIA 0.417219 0.806452
82 G6S NAG 0.415094 0.730159
83 MUS 0.411765 0.793103
84 NAG GAL BGC 0.407407 0.9
85 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.406897 0.925926
86 5N6 GAL 0.40678 0.924528
87 MAL 0.406593 0.66
88 N9S 0.406593 0.66
89 GAL BGC 0.406593 0.66
90 LAT 0.406593 0.66
91 LBT 0.406593 0.66
92 CBK 0.406593 0.66
93 GLA GAL 0.406593 0.66
94 BMA BMA 0.406593 0.66
95 MAL MAL 0.406593 0.647059
96 GLC GAL 0.406593 0.66
97 MAB 0.406593 0.66
98 BGC BMA 0.406593 0.66
99 GLC BGC 0.406593 0.66
100 GLA GLA 0.406593 0.66
101 B2G 0.406593 0.66
102 CBI 0.406593 0.66
103 BGC GAL 0.406593 0.66
104 BGC GLC 0.406593 0.66
105 GAL GLC 0.406593 0.66
106 BMA GAL 0.406593 0.66
107 PH5 0.403509 0.888889
108 BGC GAL CEQ SLB NGA GAL SIA SIA 0.402597 0.803279
109 MN0 0.401961 0.849057
110 NGA GLA GAL BGC 0.401786 0.9
111 BGC 18C GAL NGA SIA GAL 0.4 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
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