Receptor
PDB id Resolution Class Description Source Keywords
2WYC 1.9 Å EC: 3.5.1.97 THE QUORUM QUENCHING N-ACYL HOMOSERINE LACTONE ACYLASE PVDQ IN COMPLEX WITH 3-OXO-LAURIC ACID PSEUDOMONAS AERUGINOSA ZYMOGEN HYDROLASE PERIPLASM
Ref.: THE QUORUM-QUENCHING N-ACYL HOMOSERINE LACTONE ACYLASE PVDQ IS AN NTN-HYDROLASE WITH AN UNUSUAL SUBSTRATE-BINDING POCKET PROC.NATL.ACAD.SCI.USA V. 107 686 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3LA B:1551;
Valid;
none;
submit data
214.301 C12 H22 O3 CCCCC...
DMS B:1550;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GOL A:1170;
A:1171;
A:1172;
A:1173;
A:1174;
A:1175;
B:1547;
B:1548;
B:1549;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K2G 2.3 Å EC: 3.5.1.97 STRUCTURE OF PSEUDOMONAS AERUGINOSA PVDQ BOUND TO BRD-A33442 PSEUDOMONAS AERUGINOSA AMIDOHYDROLASE BACTERIAL PROTEIN CATALYTIC DOMAIN HIGH-THSCREENING ASSAYS MOLECULAR SEQUENCE DATA OLIGOPEPTIDES SMOLECULE LIBRARIES STRUCTURE-ACTIVITY RELATIONSHIP HYDROLHYDROLASE INHIBITOR COMPLEX
Ref.: IDENTIFICATION OF INHIBITORS OF PVDQ, AN ENZYME INV THE SYNTHESIS OF THE SIDEROPHORE PYOVERDINE. ACS CHEM.BIOL. V. 9 1536 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 55 mM BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 55 mM BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4WKT Ki = 55 mM BUB C4 H11 B O2 B(CCCC)(O)....
2 4K2F ic50 = 0.04 uM A08 C13 H8 Cl2 N2 c1cc(nc(c1....
3 3SRC ic50 = 130 uM 28N C9 H5 Br N2 O3 c1cc2c(cc1....
4 2WYD - DAO C12 H24 O2 CCCCCCCCCC....
5 3SRB ic50 = 65 uM 28S C11 H10 Br N3 C=CCNc1c2c....
6 2WYC - 3LA C12 H22 O3 CCCCCCCCCC....
7 4K2G ic50 = 0.02 uM 1OQ C14 H8 F4 N2 c1cc(nc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3LA; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 3LA 1 1
2 14V 0.8 0.923077
3 KTC 0.638889 0.92
4 MYR 0.606061 0.8
5 F23 0.606061 0.8
6 TDA 0.606061 0.8
7 KNA 0.606061 0.8
8 DCR 0.606061 0.8
9 11A 0.606061 0.8
10 DKA 0.606061 0.8
11 STE 0.606061 0.8
12 DAO 0.606061 0.8
13 F15 0.606061 0.8
14 PLM 0.606061 0.8
15 OCA 0.575758 0.8
16 SHV 0.5 0.76
17 OLA 0.47619 0.769231
18 ELA 0.47619 0.769231
19 NER 0.47619 0.769231
20 14U 0.452381 0.884615
21 PAM 0.44186 0.769231
22 VCA 0.44186 0.769231
23 6NA 0.428571 0.72
24 AZ1 0.424242 0.62963
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K2G; Ligand: 1OQ; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4k2g.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WA2 SIA GAL NAG 0.04817 0.40507 4.11765
2 1KPG 16A 0.0199 0.40694 4.52962
3 3QH2 3NM 0.04633 0.40574 4.70588
4 3AVR OGA 0.03235 0.41437 5.29412
5 1O68 KIV 0.03927 0.40969 5.88235
6 3PDT ADP 0.02698 0.40373 6.18182
7 3LTW HLZ 0.01765 0.42898 6.78571
8 2FKA BEF 0.008421 0.44441 7.75194
9 2CDO GAL AAL GAL AAL GAL AAL 0.04334 0.40191 8.75
10 2FN1 SAL 0.02242 0.41881 9.41177
11 4D00 SIA GAL NAG 0.03744 0.40693 10
12 4NZ6 DLY 0.04007 0.41095 10.5882
13 1FUI FOC 0.01599 0.43099 11.1765
14 1DTL BEP 0.0224 0.41121 11.1801
15 3ANY 2A3 0.03208 0.407 13.5294
16 1KTG AMP 0.02814 0.41781 16.6667
17 3P7I P7I 0.03547 0.41212 18.8235
18 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.04065 0.40501 22.1311
19 3ZGE ASP 0.04239 0.40041 23.5294
20 1K7D GRO 0.0003222 0.47046 30
21 4RJD TFP 0.005336 0.45744 42.4242
22 1JW0 GUA 0.00000005042 0.41784 43.4615
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