Receptor
PDB id Resolution Class Description Source Keywords
1S1S 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA IN COMPLEX WITH INDOLOQUINOLIZIN 10B ESCHERICHIA COLI CELL CYCLE
Ref.: DESIGN AND SYNTHESIS OF INDOLO[2,3-A]QUINOLIZIN-7-ONE INHIBITORS OF THE ZIPA-FTSZ INTERACTION BIOORG.MED.CHEM.LETT. V. 14 1427 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WAC B:301;
 Valid;
 none;
 submit data
403.538 C21 H29 N3 O3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y2F 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA WITH AN INHIBITOR ESCHERICHIA COLI CELL CYCLE
Ref.: A SHAPE-BASED 3-D SCAFFOLD HOPPING METHOD AND ITS APPLICATION TO A BACTERIAL PROTEIN-PROTEIN INTERACTION J.MED.CHEM. V. 48 1489 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: WAC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 WAC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: WAC; 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 : 1Y2F; Ligand: WAI; 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: 1y2f.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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