Receptor
PDB id Resolution Class Description Source Keywords
5HIP 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PQS RESPONSE PROTEIN PQSE IN COMPLEX WI (PYRIDIN-3-YL)BENZOIC ACID PSEUDOMONAS AERUGINOSA PAO1 QUORUM SENSING PQS PQSE INHIBITOR PSEUDOMONAS METAL BINPROTEIN
Ref.: DISSECTING THE MULTIPLE ROLES OF PQSE IN PSEUDOMONA AERUGINOSA VIRULENCE BY DISCOVERY OF SMALL TOOL COM ACS CHEM.BIOL. V. 11 1755 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:401;
A:402;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
61O A:403;
Valid;
none;
Kd = 0.9 uM
199.205 C12 H9 N O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HIP 1.99 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PQS RESPONSE PROTEIN PQSE IN COMPLEX WI (PYRIDIN-3-YL)BENZOIC ACID PSEUDOMONAS AERUGINOSA PAO1 QUORUM SENSING PQS PQSE INHIBITOR PSEUDOMONAS METAL BINPROTEIN
Ref.: DISSECTING THE MULTIPLE ROLES OF PQSE IN PSEUDOMONA AERUGINOSA VIRULENCE BY DISCOVERY OF SMALL TOOL COM ACS CHEM.BIOL. V. 11 1755 2016
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5HIP Kd = 0.9 uM 61O C12 H9 N O2 c1ccc(c(c1....
2 2Q0I Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
3 3DH8 - B4N C12 H9 N2 O8 P c1cc(ccc1[....
4 5HIO - 61M C9 H9 N O3 c1ccc(c(c1....
5 5HIS Kd = 19.6 uM 60P C6 H6 O2 S Cc1ccsc1C(....
6 2Q0J Kd = 29.1 uM BEZ C7 H6 O2 c1ccc(cc1)....
7 5HIQ - 60Q C11 H9 N O2 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 61O; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 61O 1 1
2 5F8 0.48 0.9
3 NIO 0.418605 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HIP; Ligand: 61O; 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: 5hip.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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