Receptor
PDB id Resolution Class Description Source Keywords
4BO1 2.2 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCTASE (FABG) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX W ITH N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8- CA RBOXAMIDE AT 2.2A 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NKH D:1248;
B:1248;
Valid;
Valid;
none;
none;
ic50 = 0.05 uM
342.776 C18 H15 Cl N2 O3 COc1c...
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 (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VZ0 Ki = 9.8 nM D64 C15 H14 N4 Cc1ccc(cc1....
2 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
5 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 4BNV ic50 = 0.03 uM Q7U C15 H13 Cl N4 O Cn1c2ccccc....
7 4BO1 ic50 = 0.05 uM NKH C18 H15 Cl N2 O3 COc1cc(c(c....
8 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
9 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 2AE2 - PTO C8 H15 N O CN1[C@H]2C....
11 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 5YSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 5O43 Ki = 42 nM 9JQ C18 H14 F2 N2 O2 CN(c1ccc(c....
17 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
18 5O6X Ki = 6 nM 9MK C17 H12 F N O2 Cc1ccc2c(c....
19 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
20 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
22 2WDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 2Q2V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 3NUG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
26 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5Z2L Kd = 45 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
29 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
31 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
33 5OJG - BUO C4 H6 O2 CC(=O)C(=O....
34 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 3AI3 - SOE C6 H12 O6 C1[C@@H]([....
37 1AHI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
39 3VDQ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 2DTX - BMA C6 H12 O6 C([C@@H]1[....
41 2DTE - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
42 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
44 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NKH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NKH 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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