Receptor
PDB id Resolution Class Description Source Keywords
4V2O 2.13 Å NON-ENZYME: BINDING STRUCTURE OF SAPOSIN B IN COMPLEX WITH CHLOROQUINE HOMO SAPIENS HYDROLASE ACTIVATOR PROTEIN-LIGAND COMPLEX
Ref.: THE LYSOSOMAL PROTEIN SAPOSIN B BINDS CHLOROQUINE. CHEMMEDCHEM V. 11 277 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CLQ B:1079;
C:1079;
 Valid;
Valid;
 none;
Atoms found MORE than expected: % Diff = 2;
 Ka = 31400 M^-1
319.872 C18 H26 Cl N3 CCN(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V2O 2.13 Å NON-ENZYME: BINDING STRUCTURE OF SAPOSIN B IN COMPLEX WITH CHLOROQUINE HOMO SAPIENS HYDROLASE ACTIVATOR PROTEIN-LIGAND COMPLEX
Ref.: THE LYSOSOMAL PROTEIN SAPOSIN B BINDS CHLOROQUINE. CHEMMEDCHEM V. 11 277 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1N69 - PEH C41 H82 N O8 P CCCCCCCCCC....
2 4V2O Ka = 31400 M^-1 CLQ C18 H26 Cl N3 CCN(CC)CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CLQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CLQ 1 1
2 CQA 0.464286 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: CLQ; Similar ligands found: 5
No: Ligand Similarity coefficient
1 1O8 0.8829
2 SNP 0.8813
3 KWK 0.8694
4 2W0 0.8689
5 2VR 0.8625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V2O; Ligand: CLQ; 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: 4v2o.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4V2O; Ligand: CLQ; 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: 4v2o.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4V2O; Ligand: CLQ; 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: 4v2o.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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