Receptor
PDB id Resolution Class Description Source Keywords
3N0I 1.65 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH GD1A OLIGOSACCHARIDE HUMAN ADENOVIRUS 37 ADENOVIRUS FIBER KNOB GANGLIOSIDE GD1A VIRUS-RECEPTOR COOLIGOSACCHARIDE STRUCTURE PROTEIN CARBOHYDRATE INTERACTIONADHESION
Ref.: THE GD1A GLYCAN IS A CELLULAR RECEPTOR FOR ADENOVIR CAUSING EPIDEMIC KERATOCONJUNCTIVITIS. NAT.MED. (N.Y.) V. 17 105 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GAL SIA SIA GAL NGA B:6;
Valid;
none;
Kd = 19 uM
1288.13 n/a O=C(N...
ZN A:10;
B:10;
C:10;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XQA 1.41 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALE ACID INHIBITOR ME0462 HUMAN ADENOVIRUS 37 ADENOVIRUS FIBER KNOB PROTEIN CARBOHYDRATE INTERACTION SIACID CARBOHYDRATE MIMIC MULTIVALENT LIGAND VIRAL PROTEIN
Ref.: TRIAZOLE LINKER-BASED TRIVALENT SIALIC ACID INHIBIT ADENOVIRUS TYPE 37 INFECTION OF HUMAN CORNEAL EPITH CELLS. ORG.BIOMOL.CHEM. V. 13 9194 2015
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 2WGU - 42D C11 H19 N O10 COC(=O)N[C....
2 4XQA Kd = 10.3 uM 423 C48 H75 N13 O27 CC(=O)N[C@....
3 4XQB Kd = 163.4 uM 425 C51 H81 N13 O27 CC(=O)N[C@....
4 3N0I Kd = 19 uM BGC GAL SIA SIA GAL NGA n/a n/a
5 1UXA Kd = 5 mM SIA GAL n/a n/a
6 3QND - SIA C11 H19 N O9 CC(=O)N[C@....
7 2WGT - 18D C12 H21 N O9 CCC(=O)N[C....
8 1UXB Kd = 7 mM SIA GAL n/a n/a
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 2WGU - 42D C11 H19 N O10 COC(=O)N[C....
2 4XQA Kd = 10.3 uM 423 C48 H75 N13 O27 CC(=O)N[C@....
3 4XQB Kd = 163.4 uM 425 C51 H81 N13 O27 CC(=O)N[C@....
4 3N0I Kd = 19 uM BGC GAL SIA SIA GAL NGA n/a n/a
5 1UXA Kd = 5 mM SIA GAL n/a n/a
6 3QND - SIA C11 H19 N O9 CC(=O)N[C@....
7 2WGT - 18D C12 H21 N O9 CCC(=O)N[C....
8 1UXB Kd = 7 mM SIA GAL n/a n/a
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2WGU - 42D C11 H19 N O10 COC(=O)N[C....
2 4XQA Kd = 10.3 uM 423 C48 H75 N13 O27 CC(=O)N[C@....
3 4XQB Kd = 163.4 uM 425 C51 H81 N13 O27 CC(=O)N[C@....
4 3N0I Kd = 19 uM BGC GAL SIA SIA GAL NGA n/a n/a
5 1UXA Kd = 5 mM SIA GAL n/a n/a
6 3QND - SIA C11 H19 N O9 CC(=O)N[C@....
7 2WGT - 18D C12 H21 N O9 CCC(=O)N[C....
8 1UXB Kd = 7 mM SIA GAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC GAL SIA SIA GAL NGA; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA NGA GAL SIA 1 1
2 BGC GAL SIA SIA GAL NGA 1 1
3 SIA GAL BGC NGA GAL 0.917431 1
4 BGC GAL SIA NGA GAL 0.917431 1
5 GAL NGA GAL BGC SIA 0.917431 1
6 GAL NGA SIA GAL BGC 0.917431 1
7 GAL SIA NGA GAL SIA 0.842593 1
8 GAL BGC SIA 0.836538 0.961538
9 BGC SIA GAL 0.836538 0.961538
10 SIA GAL GLC 0.836538 0.961538
11 GLA GLC SIA 0.836538 0.961538
12 BGC GAL SIA 0.836538 0.961538
13 SIA GAL BGC 0.836538 0.961538
14 SIA GAL BGC NGA 0.80531 1
15 BGC GAL SIA NGA 0.80531 1
16 GAL BGC SIA NGA 0.80531 1
17 SIA SIA GAL NGA GAL 0.789916 0.981132
18 GAL SIA NGA GAL 0.761062 1
19 SIA GAL NGA GAL 0.761062 1
20 SIA SIA GAL NGA GAL SIA 0.752066 0.981132
21 SIA SIA GLA BGC 0.737288 0.981132
22 BGC SIA SIA GAL 0.737288 0.981132
23 MN0 GAL GLC 0.723214 0.924528
24 SIA GAL SIA BGC NGA 0.716535 0.981132
25 SIA GAL SIA GLC NGA 0.716535 0.981132
26 SIA GAL NAG GAL 0.713043 0.981132
27 NAG SIA GAL 0.705357 1
28 SLT 0.702703 0.942308
29 NGA GAL SIA 0.696429 1
30 SIA GAL A2G 0.696429 1
31 BGC GAL CEQ SLB NGA GAL SIA SIA 0.693431 0.83871
32 GAL NGA GAL SIA 0.658333 0.981132
33 SIA GAL NAG 0.65812 0.945455
34 NAG GAL NGC 0.65 0.962264
35 SIA GAL NGA 0.641026 1
36 SIA GAL NAG SIA 0.639344 0.981132
37 SIA GAL NGS 0.634146 0.787879
38 SIA GLA NAG FUC 0.624 1
39 NAG FUC SIA GAL 0.624 1
40 SIA GAL NAG FUC 0.624 1
41 SIA GAL MAG FUC 0.624 0.962264
42 FUC NDG GAL SIA 0.624 1
43 NDG FUC SIA GAL 0.624 1
44 SIA GAL NDG FUC 0.624 1
45 SIA GAL NDG SIA 0.612903 0.945455
46 GAL SIA 0.605505 0.961538
47 SIA GAL NAG GAL GLC 0.598485 0.981132
48 BGC GAL NAG SIA GAL 0.598485 0.981132
49 SIA GAL NAG GAL BGC 0.598485 0.981132
50 BGC 18C GAL NGA SIA GAL 0.593548 0.83871
51 4U2 0.588235 0.980769
52 NGC GAL NGA POL AZI 0.583333 0.784615
53 SIA GLA NGS FUC 0.566176 0.787879
54 4U0 0.560976 0.924528
55 SIA 2FG NAG 0.552 0.928571
56 SIA 2FG 0.547826 0.892857
57 SIA NAG GAL GAL 0.542636 0.981132
58 SIA SIA GAL 0.536585 0.981132
59 SIA GAL BGC 16C 0.530201 0.83871
60 SIA GAL 0.525862 0.924528
61 NGC MBG 0.525424 0.907407
62 SIA GAL SIA BGC NGA CEQ 0.519737 0.8
63 NAG GAL SIA 0.519685 0.981132
64 BGC 18C GAL SIA 0.513158 0.83871
65 SIA NAG GAL 0.503876 0.945455
66 GAL NAG SIA GAL 0.503704 0.981132
67 GAL TNR SIA 0.492537 0.945455
68 BGC GAL NAG GAL 0.491228 0.865385
69 GAL NAG GAL GLC 0.491228 0.865385
70 GAL NGA GLA BGC GAL 0.487179 0.865385
71 4U1 0.473282 0.962264
72 GLC NAG GAL GAL FUC 0.440945 0.884615
73 FUC GAL NAG GAL BGC 0.440945 0.884615
74 GAL GLC NAG GAL FUC 0.440945 0.884615
75 NAG GAL BGC 0.423729 0.865385
76 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.422078 0.962963
77 NGA GLA GAL BGC 0.418033 0.865385
78 BGC GAL NAG GAL FUC FUC 0.416667 0.903846
79 GLC GAL NAG GAL FUC FUC 0.416667 0.903846
80 GLA GAL NAG FUC GAL GLC 0.413534 0.884615
81 GLC GAL NAG GAL 0.409836 0.865385
82 LAT NAG GAL 0.409836 0.865385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XQA; Ligand: 423; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xqa.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
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