Receptor
PDB id Resolution Class Description Source Keywords
4k2f 1.99 Å EC: 3.5.1.97 STRUCTURE OF PSEUDOMONAS AERUGINOSA PVDQ BOUND TO BRD-A08522 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;
A:206;
A:202;
B:804;
A:205;
B:801;
A:201;
A:204;
A:203;
B:802;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
A08 B:805;
 Valid;
 none;
 ic50 = 0.04 uM
263.122 C13 H8 Cl2 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 = 0.00055 M 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 = 0.00055 M 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 = 0.00055 M 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 (2D)
Ligand no: 1; Ligand: A08; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A08 1 1
2 1OQ 0.413793 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: A08; Similar ligands found: 66
No: Ligand Similarity coefficient
1 GVQ 0.9603
2 VJP 0.9208
3 H48 0.9193
4 1OH 0.9148
5 BZQ 0.9131
6 M2E 0.9116
7 0D1 0.9102
8 J6H 0.9094
9 CW6 0.9073
10 2OH 0.9063
11 0OL 0.9024
12 H3W 0.9024
13 0UT 0.9014
14 B2K 0.8963
15 3VW 0.8961
16 0QR 0.8942
17 27N 0.8928
18 08D 0.8921
19 6WT 0.8916
20 TQL 0.8897
21 22F 0.8897
22 CH8 0.8869
23 CUT 0.8866
24 87L 0.8858
25 0QW 0.8857
26 SFY 0.8850
27 CUH 0.8850
28 S46 0.8821
29 DBE 0.8810
30 4EU 0.8801
31 MJ5 0.8783
32 CUQ 0.8781
33 FPL 0.8770
34 848 0.8769
35 BZM 0.8751
36 AX4 0.8747
37 OA1 0.8742
38 27M 0.8716
39 EQW 0.8707
40 0OY 0.8694
41 XI7 0.8691
42 6HO 0.8685
43 9VQ 0.8684
44 2ED 0.8681
45 N2Y 0.8678
46 SOJ 0.8672
47 7Y3 0.8663
48 0OO 0.8663
49 GNW 0.8660
50 DP4 0.8651
51 C6Z 0.8638
52 A7Q 0.8637
53 JD7 0.8626
54 XDH 0.8612
55 D4G 0.8611
56 M5E 0.8610
57 4TK 0.8608
58 9W5 0.8600
59 XDI 0.8592
60 MQS 0.8589
61 A8K 0.8575
62 P3Z 0.8562
63 NPG 0.8546
64 HS3 0.8541
65 7XX 0.8533
66 DUR 0.8513
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: 1
This union binding pocket(no: 1) in the query (biounit: 4k2g.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1JW0 GUA 43.4615
APoc FAQ
Feedback