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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO B:803;
B:809;
B:808;
B:805;
A:202;
A:205;
B:804;
B:801;
A:201;
A:204;
A:203;
B:802;
B:806;
B:807;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
1OQ B:810;
Valid;
none;
ic50 = 0.02 uM
280.22 C14 H8 F4 N2 c1cc(...
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: 1OQ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1OQ 1 1
2 A08 0.413793 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K2G; Ligand: 1OQ; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 4k2g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3PPQ CHT 2.57235
2 5OSW DIU 3.11355
3 3VEH 0GA 3.52941
4 1VRP IOM 3.52941
5 1KYZ FER 3.52941
6 5KOD IAC 3.84615
7 4WA2 SIA GAL NAG 4.11765
8 2WGH DTP 4.11765
9 1IGW PYR 4.11765
10 2CYC TYR 4.26667
11 1KPG 16A 4.52962
12 2YP9 SIA CMO 4.70588
13 3QH2 3NM 4.70588
14 3AVR OGA 5.29412
15 4AF5 CIT 5.29412
16 4BH1 SIA GAL NAG 5.42169
17 4ZS4 ATP 5.53746
18 5JPH COA 5.55556
19 3ZQE DXC 5.57377
20 2Z77 NCA 5.7554
21 1ZGS XMM 5.81656
22 4QGE 35O 5.88235
23 1O68 KIV 5.88235
24 1YKD CMP 5.88235
25 3A16 PXO 5.88235
26 5L2R MLA 5.88235
27 2AZC 3TL 6.06061
28 2HK1 FUD 6.14887
29 3PDT ADP 6.18182
30 6EK3 OUL 6.33484
31 1GZF NIR 6.47059
32 1ZDQ MSM 6.47059
33 4D52 GIV 6.47059
34 2YAB AMP 6.47059
35 5ZMY TAR 6.47059
36 3LTW HLZ 6.78571
37 6C4A PYR 6.78733
38 1T0S BML 6.97674
39 3R75 BEZ 7.05882
40 6F8A HIS 7.05882
41 4XMF HSM 7.06522
42 2FKA BEF 7.75194
43 5WSY 7UC 8.23529
44 3AJ4 SEP 8.23529
45 3KVY URA 8.23529
46 2CDO GAL AAL GAL AAL GAL AAL 8.75
47 1I7Q BEZ 8.82353
48 2FN1 SAL 9.41177
49 4D00 SIA GAL NAG 10
50 2JKY 5GP 10.3286
51 4NZ6 DLY 10.5882
52 6CGZ HL6 10.5882
53 5K21 6QF 10.5882
54 5X80 SAL 10.625
55 2ED4 NAD 10.7383
56 1FUI FOC 11.1765
57 4YMU ARG 11.1765
58 1DTL BEP 11.1801
59 2VN9 GVD 11.6279
60 1RVX SIA GAL NAG 11.7647
61 5T96 79J 12.2807
62 4FK7 P34 12.9412
63 4FXQ G9L 12.9412
64 5XLA SIA 12.9412
65 5UNJ RJW 13.5294
66 5U97 PIT 14.1176
67 1S9A BEZ 14.1176
68 1KTG AMP 16.6667
69 5UPK ANP 16.6667
70 5V03 658 18.7919
71 3P7I P7I 18.8235
72 5E70 RCD 19.4118
73 3KP6 SAL 19.8675
74 6GMN F4E 20.6186
75 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 22.1311
76 3ZGE ASP 23.5294
77 5WKC PXD 28.2353
78 1AJQ SPA 30
79 1KUJ MMA 33.3333
80 4RJD TFP 42.4242
81 1JW0 GUA 43.4615
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