Receptor
PDB id Resolution Class Description Source Keywords
4BO2 1.9 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT FABG) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 1 -(1-ETHYLBENZIMIDAZOL-2-YL)-3-(2-METHOXYPHENYL)UREA AT 1.9A 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
36K C:1248;
A:1248;
 Valid;
Valid;
 none;
none;
 ic50 = 0.05 uM
310.35 C17 H18 N4 O2 CCn1c...
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: 36K; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 36K 1 1
2 FXE 0.444444 0.796875
Similar Ligands (3D)
Ligand no: 1; Ligand: 36K; Similar ligands found: 108
No: Ligand Similarity coefficient
1 Q7U 0.9754
2 6JM 0.9207
3 MYC 0.9156
4 6JO 0.9137
5 FSE 0.9124
6 797 0.9068
7 QUE 0.9060
8 KMP 0.9030
9 FX5 0.8983
10 BER 0.8959
11 6QT 0.8944
12 CC6 0.8942
13 TVC 0.8931
14 6BK 0.8924
15 79X 0.8915
16 BL4 0.8913
17 LU2 0.8892
18 801 0.8887
19 ESM 0.8885
20 DH2 0.8874
21 1V8 0.8870
22 E3U 0.8863
23 BGC BGC 0.8855
24 T5J 0.8849
25 8E3 0.8848
26 1FJ 0.8844
27 CZ0 0.8843
28 7LU 0.8842
29 MYU 0.8841
30 HWB 0.8832
31 34L 0.8828
32 CWE 0.8826
33 Q92 0.8821
34 BRY 0.8811
35 196 0.8809
36 NKH 0.8804
37 338 0.8795
38 BHF 0.8791
39 3XL 0.8774
40 55H 0.8773
41 NAR 0.8768
42 IXM 0.8767
43 BIT 0.8763
44 K8W 0.8762
45 SNJ 0.8761
46 BL7 0.8754
47 J8D 0.8752
48 BL6 0.8750
49 1UR 0.8748
50 OUG 0.8743
51 SDN 0.8737
52 OUA 0.8735
53 DDC 0.8735
54 041 0.8735
55 4AJ 0.8732
56 2QU 0.8723
57 AGI 0.8720
58 DFL 0.8712
59 CUE 0.8711
60 DX2 0.8708
61 7FZ 0.8699
62 1EL 0.8697
63 8V7 0.8690
64 802 0.8688
65 1V4 0.8686
66 3WL 0.8686
67 120 0.8685
68 38E 0.8679
69 272 0.8674
70 20D 0.8673
71 609 0.8671
72 27M 0.8667
73 U14 0.8666
74 NOM 0.8664
75 SHG BGC 0.8660
76 97K 0.8657
77 BGC GAL 0.8648
78 FL8 0.8640
79 TCW 0.8634
80 3MI 0.8633
81 CR4 0.8631
82 1V3 0.8626
83 124 0.8624
84 4B8 0.8621
85 6JP 0.8621
86 P34 0.8616
87 334 0.8614
88 X8E 0.8611
89 1V1 0.8606
90 BMZ 0.8605
91 738 0.8605
92 SU9 0.8599
93 517 0.8597
94 2QV 0.8592
95 MRI 0.8576
96 RF2 0.8571
97 GLC BGC 0.8558
98 1PU 0.8557
99 PIQ 0.8556
100 NIF 0.8547
101 8M5 0.8538
102 4V9 0.8538
103 FNT 0.8538
104 E8Z 0.8537
105 0NH 0.8534
106 1YL 0.8520
107 4P9 0.8515
108 ECS 0.8511
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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