Receptor
PDB id Resolution Class Description Source Keywords
3DH8 1.8 Å NON-ENZYME: OTHER STRUCTURE OF PSEUDOMONAS QUINOLONE SIGNAL RESPONSE PROTEIN P PSEUDOMONAS AERUGINOSA QUORUM SENSING PSEUDOMONAS QUINOLONE SIGNAL PQS METAL-BETLACTAMASE IRON PHOSPHODIESTERASE METAL BINDING PROTEIN
Ref.: STRUCTURE ELUCIDATION AND PRELIMINARY ASSESSMENT OF HYDROLASE ACTIVITY OF PQSE, THE PSEUDOMONAS QUINOLO (PQS) RESPONSE PROTEIN. BIOCHEMISTRY V. 48 10298 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B4N A:1000;
 Valid;
 none;
 submit data
340.182 C12 H9 N2 O8 P c1cc(...
FE A:998;
A:999;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+3...
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 1610 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 1331 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 1144 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 (2D)
Ligand no: 1; Ligand: B4N; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 B4N 1 1
2 4NP 0.714286 0.866667
3 PNP 0.657895 0.866667
4 NCH 0.595745 0.66129
5 4NS 0.463415 0.730769
6 NPE 0.436364 0.722222
7 K4V 0.418605 0.717391
8 PGG 0.409836 0.630769
Similar Ligands (3D)
Ligand no: 1; Ligand: B4N; Similar ligands found: 5
No: Ligand Similarity coefficient
1 BRN 0.9028
2 AUQ 0.8913
3 F83 0.8712
4 OBI 0.8625
5 KK3 0.8618
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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