Receptor
PDB id Resolution Class Description Source Keywords
4BNX 2.3 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 6-(4-(2-CHLOROA1 H-QUINAZOLIN-2-YLIDENE)CYCLOHEXA-2, 4-DIEN-1-ONE AT 2.3A R PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ROSSMANN FOLD FATTY ACID BIOSYNTHESIS
Ref.: DISCOVERY OF AN ALLOSTERIC INHIBITOR BINDING SITE I 3-OXO-ACYL-ACP REDUCTASE FROM PSEUDOMONAS AERUGINOS ACS CHEM.BIOL. V. 8 2518 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O74 A:1247;
C:1247;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
347.798 C20 H14 Cl N3 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4BNU 2 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 2-PHENYL-4-(1,2T RIAZOL-4-YL)QUINAZOLINE AT 2.0A RESOLUTION PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ROSSMANN FOLD FATTY ACID BIOSYNTHESIS
Ref.: DISCOVERY OF AN ALLOSTERIC INHIBITOR BINDING SITE I 3-OXO-ACYL-ACP REDUCTASE FROM PSEUDOMONAS AERUGINOS ACS CHEM.BIOL. V. 8 2518 2013
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
2 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
3 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
4 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
5 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
6 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
8 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
9 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
10 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
11 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
3 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
4 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
5 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
6 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
7 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
8 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
10 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
11 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
12 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
13 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3A28 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3SJU - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1X7H - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 1W4Z - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2RHR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1GEG - GLC C6 H12 O6 C([C@@H]1[....
13 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
15 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 3AUU - BGC C6 H12 O6 C([C@@H]1[....
18 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
19 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
20 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
21 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
22 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
23 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
24 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
25 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1IPF - TNE C8 H13 N O CN1[C@H]2C....
27 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
28 1NFQ - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
29 6CI9 - F3V C3 H7 N O CC(=O)CN
30 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
34 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
35 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
36 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
37 5ICM - GLC C6 H12 O6 C([C@@H]1[....
38 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
39 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
42 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1DOH Ki = 2.4 nM NID C9 H5 N O3 c1cc2c(c(c....
45 4ITU - 1HS C5 H12 O4 S2 C[C@@H](CS....
46 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
48 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
51 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
52 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
53 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
54 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
56 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
60 3AI2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
63 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
64 1FMC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
66 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
67 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
68 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
69 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
70 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
71 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
75 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
76 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
77 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: O74; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 O74 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4BNU; Ligand: 9KQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4BNU; Ligand: 9KQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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