Receptor
PDB id Resolution Class Description Source Keywords
5F6U 1.55 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR (JSS190B146) HOMO SAPIENS UBC9 SUMOYLATION DRUG DISCOVERY LIGASE-LIGASE INHIBITOR C
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5VK A:201;
 Valid;
 none;
 ic50 = 3 mM
286.322 C17 H18 O4 CCOC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F6U 1.55 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR (JSS190B146) HOMO SAPIENS UBC9 SUMOYLATION DRUG DISCOVERY LIGASE-LIGASE INHIBITOR C
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5VK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5VK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5VK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F6U; Ligand: 5VK; 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: 5f6u.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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