Receptor
PDB id Resolution Class Description Source Keywords
2Q0I 1.57 Å NON-ENZYME: OTHER STRUCTURE OF PSEUDOMONAS QUINOLONE SIGNAL RESPONSE PROTEIN PQSE PSEUDOMONAS AERUGINOSA QUORUM SENSING PSEUDOMONAS QUINOLONE SIGNAL PQS METALL- BETA-LACTAMASE IRON PHOSPHODIESTERASE METAL BINDING PROTEIN
Ref.: STRUCTURE ELUCIDATION AND PRELIMINARY ASSESSMENT OF HYDROLASE ACTIVITY OF PQSE, THE PSEUDOMONAS QUINOLONE SIGNAL (PQS) RESPONSE PROTEIN. BIOCHEMISTRY V. 48 10298 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:990;
Valid;
none;
Kd = 29.1 uM
122.121 C7 H6 O2 c1ccc...
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 1256 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 1068 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 922 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: BEZ; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HIP; Ligand: 61O; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 5hip.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BWN PMP 0.01467 0.40728 1.32013
2 5U83 ZN8 0.01426 0.41652 1.88679
3 4OPC FDA 0.04662 0.41046 3.63036
4 3II1 BGC 0.02515 0.40949 3.9604
5 5E5U MLI 0.02695 0.42545 5.52764
6 5UC9 MYR 0.004733 0.42683 5.75221
7 1QH5 GBP 0.000249 0.51223 6.60066
8 1QH5 GSH 0.002563 0.46115 6.60066
9 4CFS HQD 0.01531 0.40249 6.93069
10 5FJJ MAN 0.02505 0.40935 7.26073
11 3HW5 AMP 0.02748 0.40412 7.27969
12 3NW7 LGV 0.02244 0.40026 7.59076
13 4ZO3 C6L 0.0009229 0.46593 8.16327
14 5TVM PUT 0.01974 0.40234 8.23529
15 3SQP 3J8 0.006181 0.44062 8.91089
16 2BR6 HSL 0.0001088 0.4775 9.12698
17 1WRA PC 0.00162 0.47531 10.8911
18 5FQC OK3 0.002707 0.40213 12.8099
19 1FHX 4IP 0.01671 0.40451 13.1783
20 5LE1 6UW 0.009874 0.42941 13.9098
21 2P1E LAC 0.00000001228 0.76717 22.1122
22 5EW0 3C7 0.02606 0.40295 30.3419
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