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 (94)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 2RHR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
6 3RI3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
7 2RHC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1Q7B Kd = 3.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1Q7C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 1GEG - GLC C6 H12 O6 C([C@@H]1[....
11 4N5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 4QEC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4QED - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 3AY6 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
15 3AUU - BGC C6 H12 O6 C([C@@H]1[....
16 3AUT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
17 4BO0 ic50 = 0.2 uM FXE C17 H18 N4 O3 Cn1c2cccc(....
18 4AG3 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
19 4BO2 ic50 = 0.05 uM 36K C17 H18 N4 O2 CCn1c2cccc....
20 4BNX ic50 = 0.02 uM O74 C20 H14 Cl N3 O c1ccc2c(c1....
21 4BNU ic50 = 0.02 uM 9KQ C16 H11 N5 c1ccc(cc1)....
22 4BO3 ic50 = 0.3 uM U98 C12 H10 F3 N3 O2 S c1cc(cc(c1....
23 4BNZ ic50 = 0.26 uM 8M5 C16 H14 N2 O Cn1cc(c2c1....
24 4NBT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1IPF - TNE C8 H13 N O CN1[C@H]2C....
26 5OVK - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 1NFQ - AOI C19 H30 O2 C[C@]12CC[....
28 6CI9 - F3V C3 H7 N O CC(=O)CN
29 2ZTU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 2ZTM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 1X1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 5O72 Ki = 23 nM 9MH C18 H14 F N3 O3 c1cc(cc2c1....
33 5HS6 - J3Z C18 H22 O2 C[C@]12CC[....
34 5L7W Ki = 11 nM 6QU C18 H11 F2 N O4 c1cc(c(c(c....
35 5O6O Ki = 58 nM 9MB C17 H11 F2 N O3 c1cc(c(c(c....
36 5ICM - GLC C6 H12 O6 C([C@@H]1[....
37 5O7C Ki = 9 nM 9N2 C17 H9 F N2 O2 c1cc(cc2c1....
38 5JS6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5JSF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
40 4JP3 - CIT C6 H8 O7 C(C(=O)O)C....
41 4NBW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 2Q2Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 3NUG - 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 6TQ5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
48 1GCO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1G6K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50 1GEE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 5EPO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
52 4URE - 1PS C8 H11 N O3 S c1cc[n+](c....
53 4URF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 5T2U - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 4NBU - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
56 4KWI - 1TJ C19 H12 O5 Cc1cc2c(c(....
57 4OSO - 2V4 C19 H14 O6 C[C@]1(Cc2....
58 5OJG - BUO C4 H6 O2 CC(=O)C(=O....
59 5OJI - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
60 4FN4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 6XEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
62 6VSP - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 5WUW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 2EWM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 2B4Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 6F9Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
67 3AI3 - SOL C6 H12 O6 C([C@@H]([....
68 3AI2 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
69 1IY8 Ki = 23.8 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70 4CR6 - MAN C6 H12 O6 C([C@@H]1[....
71 4CR7 - MAN C6 H12 O6 C([C@@H]1[....
72 5ITV - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
73 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
74 5B4V - DXX C4 H6 O4 CC(C(=O)O)....
75 5B4U - MLA C3 H4 O4 C(C(=O)O)C....
76 1FMC - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
77 1AHH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
78 5FF9 ic50 = 5230 uM AEF C8 H11 N O c1cc(ccc1C....
79 5FFF ic50 = 425 uM 5XC C8 H6 O3 c1cc2c(cc1....
80 6JHA - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
81 6JHB - ENO C9 H8 O4 c1cc(ccc1C....
82 3U4C - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
83 5THQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
84 1AE1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
85 1PR9 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 1WNT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 2BGM - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
88 2GDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
89 6IXM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
90 6Y4D - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
91 1HDC Ki = 1 uM CBO C34 H50 O7 CC1([C@@H]....
92 3QWI ic50 = 2.8 uM CUE C15 H8 O5 c1cc2c(cc1....
93 3AFN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 6J7U - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O74; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 O74 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: O74; Similar ligands found: 42
No: Ligand Similarity coefficient
1 855 0.9378
2 3NG 0.9160
3 25Q 0.9122
4 07U 0.9095
5 9KQ 0.9092
6 36I 0.9054
7 5F3 0.9030
8 E1B 0.8995
9 VAR 0.8972
10 RC0 0.8965
11 QIG 0.8891
12 D0A 0.8876
13 Q17 0.8828
14 L0F 0.8816
15 MKQ 0.8807
16 66P 0.8790
17 BHF 0.8769
18 4E2 0.8750
19 SC9 0.8749
20 HXP 0.8734
21 74U 0.8734
22 2A6 0.8727
23 7KF 0.8725
24 IAA 0.8720
25 GDW 0.8712
26 IRG 0.8692
27 RBF 0.8690
28 LBD 0.8683
29 DYU 0.8678
30 XYS XYS AHR 0.8675
31 P19 0.8670
32 FRZ 0.8662
33 4E3 0.8628
34 LCS 0.8618
35 7GG 0.8607
36 CK6 0.8605
37 1VM 0.8591
38 9NX 0.8589
39 9GH 0.8586
40 CQU 0.8573
41 4UB 0.8542
42 HM5 0.8538
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: 1
This union binding pocket(no: 1) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z84 CHD 19.1781
Pocket No.: 2; Query (leader) PDB : 4BNU; Ligand: 9KQ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4bnu.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z84 CHD 19.1781
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