Receptor
PDB id Resolution Class Description Source Keywords
2oxn 1.7 Å EC: 3.2.1.52 VIBRIO CHOLERAE FAMILY 3 GLYCOSIDE HYDROLASE (NAGZ) IN COMPL PUGNAC VIBRIO CHOLERAE TIM-BARREL HYDROLASE
Ref.: SMALL MOLECULE INHIBITORS OF A GLYCOSIDE HYDROLASE INDUCIBLE AMPC-MEDIATED BETA-LACTAM RESISTANCE. J.BIOL.CHEM. V. 282 21382 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OAN A:501;
Valid;
none;
Ki = 0.048 uM
353.327 C15 H19 N3 O7 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OXN 1.7 Å EC: 3.2.1.52 VIBRIO CHOLERAE FAMILY 3 GLYCOSIDE HYDROLASE (NAGZ) IN COMPL PUGNAC VIBRIO CHOLERAE TIM-BARREL HYDROLASE
Ref.: SMALL MOLECULE INHIBITORS OF A GLYCOSIDE HYDROLASE INDUCIBLE AMPC-MEDIATED BETA-LACTAM RESISTANCE. J.BIOL.CHEM. V. 282 21382 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
2 2OXN Ki = 0.048 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
4 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
2 2OXN Ki = 0.048 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
4 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
5 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
6 2OXN Ki = 0.048 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
8 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
9 4GVF - NAG C8 H15 N O6 CC(=O)N[C@....
10 4GVI - NAG AH0 n/a n/a
11 4HZM Ki = 23.2 uM 1BW C10 H20 N2 O4 CCCC(=O)N[....
12 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 OGN 1 1
2 OAN 1 1
3 8M7 0.76 0.951613
4 NP6 0.76 0.921875
5 VPU 0.730769 0.893939
6 NAG GDL PHJ 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 LOG 0.492754 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OXN; Ligand: OAN; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 2oxn.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RF4 FUN 0.0191 0.40075 6.89655
2 3RJY GLC 0.01839 0.40812 7.1875
3 5K6N XYP 0.001797 0.4151 13.5294
4 4IID NOJ 0.002273 0.4128 15
5 4I3G BGC 0.0003803 0.47921 15.2941
6 4ZOA IFM 0.00008465 0.44463 16.4706
7 5JU6 BGC 0.0004983 0.47351 19.7059
8 1X38 IDD 0.00007819 0.47313 21.1765
9 5JP0 BGC 0.000005902 0.576 23.2353
10 2X41 BGC 0.001112 0.46254 26.7647
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