Receptor
PDB id Resolution Class Description Source Keywords
3QND 2.4 Å NON-ENZYME: TOXIN_VIRAL CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALE ACID INHIBITOR HUMAN ADENOVIRUS 37 FIBER KNOB PROTEIN CARBOHYDRATE INTERACTION CARBOHYDRATE MMULTIVALENT LIGAND VIRAL PROTEIN-INHIBITOR COMPLEX CELL AINHIBITOR COMPLEX
Ref.: A POTENT TRIVALENT SIALIC ACID INHIBITOR OF ADENOVI 37 INFECTION OF HUMAN CORNEAL CELLS. ANGEW.CHEM.INT.ED.ENGL. V. 50 6519 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIA A:1;
B:1;
C:1;
E:1;
F:1;
G:1;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
309.27 C11 H19 N O9 CC(=O...
ZN A:7;
B:8;
C:9;
E:10;
E:7;
F:8;
G:9;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
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: SIA; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 SIA 1 1
2 SLB 1 1
3 18D 0.758621 0.955556
4 42D 0.758621 0.875
5 NGC 0.754386 0.933333
6 MNA 0.629032 0.895833
7 79J 0.615385 0.934783
8 SIA CMO 0.59375 0.877551
9 CNP 0.58209 0.875
10 KDN 0.568965 0.72093
11 KDM 0.568965 0.72093
12 SIA SIA 0.565789 0.826923
13 SLB SIA 0.565789 0.826923
14 SIA SIA SIA SLB 0.558442 0.826923
15 SLB SIA SIA 0.558442 0.826923
16 SLB SIA SIA SIA SIA 0.558442 0.826923
17 SIA SIA SIA SIA SIA SIA SIA 0.558442 0.826923
18 FSI 0.515152 0.895833
19 SFJ 0.5 0.875
20 6KL 0.5 0.807692
21 MN0 0.485714 0.895833
22 EQP 0.470588 0.788462
23 AXP 0.470588 0.788462
24 GAL SIA 0.469136 0.843137
25 SIA GAL 0.463415 0.86
26 SID 0.459459 0.82
27 SIA SIA SIA 0.453488 0.826923
28 MUS 0.449438 0.796296
29 NXD 0.447368 0.792453
30 SIA 2FG 0.447059 0.796296
31 SIA WIA 0.447059 0.767857
32 SLT 0.44086 0.877551
33 KDO 0.435484 0.704545
34 SIA NAG 0.430233 0.781818
35 4U0 0.427083 0.86
36 4U2 0.425532 0.843137
37 BND 0.416667 0.807692
38 SKD 0.414286 0.875
39 SIA SIA GAL 0.410526 0.811321
40 4U1 0.408163 0.826923
41 GLA GLC SIA 0.402062 0.86
42 GAL BGC SIA 0.402062 0.86
43 SIA BGC GAL 0.402062 0.86
44 BGC GAL SIA 0.402062 0.86
45 SIA GAL GLC 0.402062 0.86
46 BGC SIA GAL 0.402062 0.86
47 SIA GAL BGC 0.402062 0.86
48 4AM 0.4 0.833333
49 DAN 0.4 0.911111
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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