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
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...
BGC GAL SIA NGA GAL SIA D:1;
 Valid;
 none;
 Kd = 19 uM
1288.13 n/a O=C(N...
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 64 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 NGA GAL SIA n/a n/a
5 1UXA Kd = 5 mM GAL SIA 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 GAL SIA 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 44 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 NGA GAL SIA n/a n/a
5 1UXA Kd = 5 mM GAL SIA 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 GAL SIA n/a n/a
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 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 NGA GAL SIA n/a n/a
5 1UXA Kd = 5 mM GAL SIA 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 GAL SIA n/a n/a
9 6QU8 - SLB C11 H19 N O9 CC(=O)N[C@....
10 6QU6 - SLB C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BGC GAL SIA NGA GAL SIA; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA NGA GAL SIA 1 1
2 BGC GAL SIA NGA GAL 0.917431 1
3 GAL NGA GAL SIA 0.895238 1
4 BGC GAL GLA NGA GAL SIA 0.849558 1
5 GAL SIA NGA GAL SIA 0.842593 1
6 BGC GAL SIA NAG 0.80531 1
7 BGC GAL SIA NGA GAL FUC 0.803279 1
8 GAL NGA GAL SIA SIA 0.789916 0.981132
9 SIA GAL NGA GAL 0.761062 1
10 GAL SIA NGA GAL SIA SIA 0.752066 0.981132
11 BGC GAL SIA SIA 0.737288 0.981132
12 GLC GAL NGC 0.723214 0.924528
13 BGC GAL SIA NGA SIA 0.716535 0.981132
14 NAG GAL SIA 0.705357 1
15 A2G GAL SIA 0.696429 1
16 BGC CEQ GAL SLB NGA GAL SIA SIA 0.693431 0.83871
17 GAL SIA NGA GAL 0.658333 0.981132
18 NAG GAL NGC 0.65 0.962264
19 GAL NAG FUC GAL SIA 0.645669 1
20 GAL SIA NGA 0.641026 1
21 NAG GAL SIA SIA 0.639344 0.981132
22 NGS GAL SIA 0.634146 0.787879
23 NGA GAL SIA 0.633333 0.980769
24 NAG FUC GAL SIA 0.624 1
25 MAG FUC GAL SIA 0.624 0.962264
26 BGC GAL SIA 0.613445 0.943396
27 NDG GAL SIA SIA 0.612903 0.945455
28 BGC GAL NAG GAL SIA 0.598485 0.981132
29 BGC 18C GAL SIA NGA GAL 0.593548 0.83871
30 NGA POL GAL NGC AZI 0.583333 0.784615
31 NAG GAL PKM 0.576 0.981132
32 Z3Q GAL 5N6 0.568182 0.83871
33 NGS FUC GLA SIA 0.566176 0.787879
34 NAG 2FG SIA 0.552 0.928571
35 2FG SIA 0.547826 0.892857
36 GAL NAG GAL SIA 0.542636 0.981132
37 GAL 5N6 0.542373 0.962264
38 GAL SIA SIA 0.536585 0.981132
39 BGC 16C GAL SIA 0.530201 0.83871
40 MBG NGC 0.525424 0.907407
41 NAG GAL NAG GAL SIA 0.521739 0.981132
42 CEQ BGC NGA GAL SIA SIA 0.519737 0.8
43 BGC 18C GAL SIA 0.513158 0.83871
44 BGC GAL NAG GAL 0.491228 0.865385
45 BGC GAL GLA NGA GAL 0.487179 0.865385
46 BGC GAL NGA GAL 0.486726 0.865385
47 NAG GAL 5N6 0.470588 0.962963
48 BGC GAL NAG GAL FUC 0.440945 0.884615
49 GAL SIA 0.433333 0.924528
50 SIA CMO 0.427273 0.87037
51 BGC GAL NAG 0.423729 0.865385
52 C4W NAG FUC BMA MAN NAG GAL SIA 0.418182 0.852459
53 BGC GAL GLA NGA 0.418033 0.865385
54 BGC GAL NAG GAL FUC FUC 0.416667 0.903846
55 GLC GAL NAG GAL FUC GLA 0.413534 0.884615
56 GAL 1GN BGC ACY GAL 1GN BGC ACY GAL 6PZ 0.412903 0.945455
57 C4W NAG FUC BMA MAN MAN NAG GAL SIA NAG 0.411429 0.852459
Similar Ligands (3D)
Ligand no: 1; Ligand: BGC GAL SIA NGA GAL SIA; Similar ligands found: 0
No: Ligand Similarity coefficient
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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