Receptor
PDB id Resolution Class Description Source Keywords
2WGU 1.8 Å NON-ENZYME: TOXIN_VIRAL STRUCTURE OF HUMAN ADENOVIRUS SEROTYPE 37 FIBRE HEAD IN COMPLEX WITH A SIALIC ACID DERIVATIVE, O-METHYL 5-N- M ETHOXYCARBONYL -3,5-DIDEOXY-D-GLYCERO-A-D-GALACTO-2- NO NULOPYRANOSYLONIC ACID HUMAN ADENOVIRUS 37 SIALIC ACID VIRAL PROTEIN CONJUNCTIVITIS DAF AD37 CD46 RECEPTOR NEURAMINIC ACID
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF N-ACYL MODIFIED SIALIC ACIDS AS INHIBITORS OF ADENOVIRUSES CAUSING EPIDEMIC KERATOCONJUNCTIVITIS. J.MED.CHEM. V. 52 3666 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
42D A:1;
B:1;
C:1;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
325.269 C11 H19 N O10 COC(=...
ZN A:2;
B:2;
C:2;
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: 42D; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 42D 1 1
2 SLB 0.758621 0.875
3 SIA 0.758621 0.875
4 18D 0.709677 0.84
5 NGE 0.704918 0.857143
6 NGC 0.704918 0.857143
7 KDN 0.532258 0.659574
8 KDM 0.532258 0.659574
9 MNA 0.521739 0.9
10 79J 0.513889 0.86
11 MN0 0.5 0.9
12 SLB SIA 0.464286 0.8
13 SIA SIA 0.464286 0.8
14 SIA SIA SIA SIA SIA SIA SIA 0.458824 0.8
15 SLB SIA SIA 0.458824 0.8
16 CNP 0.447368 0.773585
17 6KL 0.432432 0.814815
18 KDO 0.409091 0.645833
19 FSI 0.405405 0.792453
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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