Receptor
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Z77 A:604;
B:604;
Valid;
Valid;
none;
none;
ic50 = 369 nM
411.517 C22 H25 N3 O3 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LPF 2.26 Å EC: 3.2.1.31 STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, INHIBITOR 1-((6,7-DIMETHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)M( 2-HYDROXYETHYL)-3-(3-METHOXYPHENYL)THIOUREA ESCHERICHIA COLI ALPHA/BETA BARREL SUGAR-BINDING DOMAIN BETA-SANDWICH DOMAIGLYCOSYL HYDROLASE BETA-GLUCURONIDASE INHIBITOR GLYCOSIDAHYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ALLEVIATING CANCER DRUG TOXICITY BY INHIBITING A BA ENZYME. SCIENCE V. 330 831 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3K4D ic50 = 586 nM EVA C6 H9 N O6 [C@@H]1([C....
2 5CZK Ki = 1.9 uM 57Z C21 H23 N3 O3 S Cc1cc(c2c(....
3 3LPF ic50 = 369 nM Z77 C22 H25 N3 O3 S Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: Z77; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 Z77 1 1
2 57Z 0.415094 0.970149
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LPF; Ligand: Z77; 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: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3LPF; Ligand: Z77; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3lpf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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