-->
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 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: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 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 with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 5hip.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3BWN PMP 1.32013
2 3URB DPF 1.65016
3 5NG7 SER 1.67224
4 5U83 ZN8 1.88679
5 3C3D FO1 1.9802
6 5LNW HG3 1.9802
7 1LDN OXM 2.21519
8 2FVK DUC 2.31023
9 1GQ2 OXL 2.31023
10 2ZJ1 ARJ 2.31023
11 2ZJ1 NAD 2.31023
12 6H8S FSZ 2.32558
13 2ET1 GLV 2.48756
14 5LX9 OLB 2.64026
15 5ERM 210 2.64026
16 4S00 AKR 2.9703
17 2AZ3 CDP 3.04878
18 2Y0I AKG 3.125
19 5AHO TLA 3.30033
20 4IA6 EIC 3.30033
21 1M2X MCO 3.58744
22 5NN0 92H 3.63036
23 4OPC FDA 3.63036
24 2G50 PYR 3.63036
25 6CGZ HL6 3.90071
26 3II1 BGC 3.9604
27 2PAR TMP 3.9801
28 2WNF CG3 A2G GAL 4.02685
29 5MBC FMN 4.53258
30 3W9F I3P 4.62046
31 6C4A PYR 4.62046
32 5NM7 GLY 4.88722
33 5YX4 HCC 5.17241
34 3PY5 AMP 5.47445
35 5E5U MLI 5.52764
36 1Q19 SSC 5.61056
37 1POT SPD 5.61056
38 5UC9 MYR 5.75221
39 1QH5 GBP 6.60066
40 1QH5 GSH 6.60066
41 1YRX FMN 6.61157
42 4EXS X8Z 6.61765
43 2GQR ADP 7.26073
44 5FJJ MAN 7.26073
45 3HW5 AMP 7.27969
46 3NW7 LGV 7.59076
47 1KC7 PPR 7.92079
48 4ZO3 C6L 8.16327
49 5TVM PUT 8.23529
50 3TDC 0EU 8.25082
51 5M37 9SZ 8.26087
52 5M36 9SZ 8.29694
53 2BWA GLC BGC 8.37004
54 3SQP 3J8 8.91089
55 6EQ8 BQZ 8.91089
56 2BR6 HSL 9.12698
57 1DTL BEP 9.31677
58 2P7Q GG6 9.77444
59 3ZJQ NCA 10.7692
60 1WRA PC 10.8911
61 3T7V MD0 11.5512
62 3P9T TCL 11.8721
63 2QDT I38 11.8812
64 1FHX 4IP 13.1783
65 6EW3 S3C 13.3621
66 5NXX 3Q7 13.806
67 6CGN DA 15.1815
68 4TYT S3C 15.4185
69 1HBK COA 15.7303
70 4WGF HX2 17.561
71 4OGQ 7PH 17.6471
72 2P1E LAC 22.1122
73 4A34 FUL 25.1701
74 5EW0 3C7 30.3419
APoc FAQ
Feedback