Receptor
PDB id Resolution Class Description Source Keywords
4YRD 2.44 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAPF WITH INHIBITOR 3-ISOPROPENYL-TROPO STAPHYLOCOCCUS AUREUS (STRAIN MU50 / A700699) CAPF CUPIN CAPSULAR POLYSACCHARIDE STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF NATURAL TROPOLONE INHIBITORS OF THE ANTIBACTERIAL TARGET CAPF FROM STAPHYLOCOCCUS AUREUS. SCI REP V. 5 15337 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
3IT B:402;
A:402;
Valid;
Valid;
none;
none;
Kd = 27 uM
162.185 C10 H10 O2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YRD 2.44 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAPF WITH INHIBITOR 3-ISOPROPENYL-TROPO STAPHYLOCOCCUS AUREUS (STRAIN MU50 / A700699) CAPF CUPIN CAPSULAR POLYSACCHARIDE STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF NATURAL TROPOLONE INHIBITORS OF THE ANTIBACTERIAL TARGET CAPF FROM STAPHYLOCOCCUS AUREUS. SCI REP V. 5 15337 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1130 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3IT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3IT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YRD; Ligand: 3IT; 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: 4yrd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YRD; Ligand: 3IT; 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: 4yrd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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