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 COMP SIALIC ACID DERIVATIVE, O-METHYL 5-N- METHOXYCARBONYL -3,5-D -GLYCERO-A-D-GALACTO-2-NONULOPYRANOSYLONIC ACID HUMAN ADENOVIRUS 37 SIALIC ACID VIRAL PROTEIN CONJUNCTIVITIS DAF AD37 CD46RECEPTOR NEURAMINIC ACID
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF N-ACYL MODIFIE ACIDS AS INHIBITORS OF ADENOVIRUSES CAUSING EPIDEMI 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 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: 42D; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 42D 1 1
2 SIA 0.758621 0.875
3 SLB 0.758621 0.875
4 18D 0.709677 0.84
5 NGC 0.704918 0.857143
6 NGE 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 SIA CMO 0.492958 0.882353
13 SIA SIA 0.464286 0.8
14 SLB SIA SIA SIA 0.458824 0.8
15 SLB SIA SIA 0.458824 0.8
16 SLB SIA SIA SIA SIA 0.458824 0.8
17 SIA SIA SIA SIA SIA SIA SIA 0.458824 0.8
18 CNP 0.447368 0.773585
19 6KL 0.432432 0.814815
20 KDO 0.409091 0.645833
21 FSI 0.405405 0.792453
Similar Ligands (3D)
Ligand no: 1; Ligand: 42D; Similar ligands found: 2
No: Ligand Similarity coefficient
1 SFJ 0.9490
2 DAN 0.9176
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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