Receptor
PDB id Resolution Class Description Source Keywords
1UXB 1.75 Å NON-ENZYME: TOXIN_VIRAL ADENOVIRUS AD19P FIBRE HEAD IN COMPLEX WITH SIALYL-LACTOSE HUMAN ADENOVIRUS TYPE 19 VIRAL PROTEIN ADENOVIRUS AD19P FIBRE RECEPTOR SIALIC ACNEURAMINIC ACID CD46 DAF CONJUNCTIVITIS
Ref.: CRYSTAL STRUCTURE OF SPECIES D ADENOVIRUS FIBER KNO THEIR SIALIC ACID BINDING SITES J.VIROL. V. 78 7727 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1369;
A:1370;
C:1369;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
ZN A:1367;
B:1367;
C:1366;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
65.409 Zn [Zn+2...
GAL SIA D:1;
F:1;
E:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 7 mM
454.405 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: GAL SIA; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL SIA 1 1
2 NAG SIA 0.710843 0.909091
3 SIA CMO 0.635135 0.867925
4 BGC GAL SIA 0.608247 0.980392
5 NDG GAL SIA SIA 0.592233 0.909091
6 GAL NAG GAL SIA 0.567308 0.943396
7 NAG GAL SIA SIA 0.561905 0.943396
8 MNA 0.558442 0.849057
9 2FG SIA 0.543478 0.890909
10 SIA SIA 0.516484 0.888889
11 NAG GAL NAG GAL SIA 0.513043 0.943396
12 SLB SIA SIA SIA 0.51087 0.888889
13 SLB SIA SIA SIA SIA 0.51087 0.888889
14 SLB SIA SIA 0.51087 0.888889
15 SIA SIA SIA SIA SIA SIA SIA 0.51087 0.888889
16 GAL SIA NGA GAL 0.509259 0.943396
17 BGC GAL NAG GAL SIA 0.508621 0.943396
18 NAG GAL 5N6 0.504587 0.925926
19 GAL SIA SIA 0.5 0.907407
20 A2G GAL SIA 0.495146 0.924528
21 NAG GAL SIA 0.490385 0.924528
22 GAL SIA NGA 0.485714 0.924528
23 SIA SIA SIA 0.484536 0.888889
24 GAL 5N6 0.474747 0.924528
25 NGS GAL SIA 0.473214 0.731343
26 SIA GAL NGA GAL 0.468468 0.924528
27 GAL NGA GAL SIA 0.468468 0.924528
28 GAL SIA NGA GAL SIA 0.468468 0.924528
29 NAG FUC GAL SIA 0.464912 0.924528
30 NAG 2FG SIA 0.462963 0.859649
31 SIA 0.4625 0.86
32 SLB 0.4625 0.86
33 MBG NGC 0.454545 0.90566
34 NGA GAL SIA 0.454545 0.90566
35 CNP 0.453488 0.796296
36 MAG FUC GAL SIA 0.452174 0.888889
37 NGS FUC GLA SIA 0.45082 0.731343
38 WIA SIA 0.44898 0.892857
39 MN0 0.447059 0.849057
40 NAG GAL NGC 0.446429 0.924528
41 GAL NAG FUC GAL SIA 0.441667 0.924528
42 BGC GAL SIA NAG 0.435897 0.924528
43 BGC GAL SIA NGA GAL SIA 0.433333 0.924528
44 BGC GAL SIA SIA 0.432203 0.907407
45 BGC GAL GLA NGA GAL SIA 0.429752 0.924528
46 BGC GAL SIA NGA GAL 0.429752 0.924528
47 SID 0.426966 0.781818
48 C5P SIA 0.425 0.662162
49 MUS 0.423077 0.793103
50 GAL SIA NGA GAL SIA SIA 0.419355 0.907407
51 NXD 0.417582 0.789474
52 GAL NGA GAL SIA SIA 0.416 0.907407
53 C4W NAG FUC BMA MAN NAG GAL SIA 0.414286 0.819672
54 423 0.407407 0.636364
55 6KL 0.406977 0.77193
56 GLY PRO ALA THR PRO ALA PRO A2G SIA 0.406897 0.724638
57 NGA POL GAL NGC AZI 0.406504 0.753846
58 GLC GAL NGC 0.401786 0.923077
59 PH5 0.4 0.888889
60 425 0.4 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: GAL SIA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SIA GAL 0.9514
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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