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([...
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 60 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 42 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 34 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: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GAL SIA SIA GAL NGA 1 1
2 GAL BGC GAL SIA NGA SIA 1 1
3 BGC GAL SIA NGA GAL 0.917431 1
4 GAL NGA GAL BGC SIA 0.917431 1
5 SIA GAL BGC NGA GAL 0.917431 1
6 GAL NGA SIA GAL BGC 0.917431 1
7 SIA GAL NGA GAL 0.895238 1
8 GAL NGA GAL SIA 0.895238 1
9 GAL SIA NGA GAL SIA 0.842593 1
10 BGC SIA GAL 0.836538 0.961538
11 SIA GAL BGC 0.836538 0.961538
12 BGC GAL SIA 0.836538 0.961538
13 GLA GLC SIA 0.836538 0.961538
14 SIA GAL GLC 0.836538 0.961538
15 SIA BGC GAL 0.836538 0.961538
16 GAL BGC SIA 0.836538 0.961538
17 GAL BGC SIA NGA 0.80531 1
18 SIA GAL BGC NGA 0.80531 1
19 BGC GAL SIA NGA 0.80531 1
20 SIA SIA GAL NGA GAL 0.789916 0.981132
21 BGC GAL SIA NGA GAL SIA 0.76378 0.852459
22 GAL SIA NGA GAL 0.761062 1
23 SIA SIA GAL NGA GAL SIA 0.752066 0.981132
24 SIA SIA GLA BGC 0.737288 0.981132
25 BGC SIA SIA GAL 0.737288 0.981132
26 MN0 GAL GLC 0.723214 0.924528
27 SIA GAL SIA BGC NGA 0.716535 0.981132
28 SIA GAL SIA GLC NGA 0.716535 0.981132
29 NAG SIA GAL 0.705357 1
30 SIA GAL NAG 0.705357 1
31 SLT 0.702703 0.942308
32 NGA GAL SIA 0.696429 1
33 SIA GAL A2G 0.696429 1
34 BGC GAL CEQ SLB NGA GAL SIA SIA 0.693431 0.866667
35 NAG GAL NGC 0.65 0.962264
36 SIA GAL NGS 0.647541 0.8125
37 SIA GAL NGA 0.641026 1
38 SIA GAL NAG SIA 0.639344 0.981132
39 SIA GAL NDG FUC 0.624 1
40 NDG FUC SIA GAL 0.624 1
41 SIA GAL NAG FUC 0.624 1
42 NAG FUC SIA GAL 0.624 1
43 SIA GAL MAG FUC 0.624 0.962264
44 SIA GLA NAG FUC 0.624 1
45 FUC NDG GAL SIA 0.624 1
46 SIA GAL NDG SIA 0.612903 0.945455
47 SIA GAL 0.605505 0.961538
48 SIA GAL NAG GAL GLC 0.598485 0.981132
49 SIA GAL NAG GAL BGC 0.598485 0.981132
50 BGC GAL NAG SIA GAL 0.598485 0.981132
51 BGC 18C GAL NGA SIA GAL 0.593548 0.83871
52 4U2 0.588235 0.980769
53 NGC GAL NGA POL AZI 0.583333 0.784615
54 SIA GLA NGS FUC 0.577778 0.8125
55 Z3Q GAL 5N6 0.568182 0.83871
56 4U0 0.560976 0.924528
57 SIA 2FG NAG 0.552 0.928571
58 SIA 2FG 0.547826 0.892857
59 SIA NAG GAL GAL 0.542636 0.981132
60 5N6 GAL 0.542373 0.962264
61 SIA SIA GAL 0.536585 0.981132
62 SIA GAL BGC 16C 0.530201 0.83871
63 NGC MBG 0.525424 0.907407
64 SIA GAL SIA BGC NGA CEQ 0.519737 0.8
65 NAG GAL SIA 0.519685 0.981132
66 BGC 18C GAL SIA 0.513158 0.83871
67 SIA NAG GAL 0.503876 0.945455
68 SIA GAL NAG GAL 0.503704 0.981132
69 GAL NAG SIA GAL 0.503704 0.981132
70 GAL TNR SIA 0.496241 0.962963
71 BGC GAL NAG GAL 0.491228 0.865385
72 LAT NAG GAL 0.491228 0.865385
73 GAL NAG GAL BGC 0.491228 0.865385
74 GAL NGA GLA BGC GAL 0.487179 0.865385
75 GAL SIA 0.474576 0.943396
76 4U1 0.473282 0.962264
77 FUC GAL NAG GAL BGC 0.440945 0.884615
78 SIA CMO 0.427273 0.87037
79 NAG GAL BGC 0.423729 0.865385
80 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.422078 0.962963
81 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.422078 0.962963
82 NGA GLA GAL BGC 0.418033 0.865385
83 BGC GAL NAG GAL FUC FUC 0.416667 0.903846
84 GLC GAL NAG GAL FUC FUC 0.416667 0.903846
85 GLA GAL NAG FUC GAL GLC 0.413534 0.884615
86 GLC GAL 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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