Receptor
PDB id Resolution Class Description Source Keywords
4BNY 1.8 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT (FABG) FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 4 -(2-PHENYLTHIENO(3,2-D)PYRIMIDIN-4-YL)MORPHOLINE AT 1.8A 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
36I D:1248;
B:1248;
 Valid;
Valid;
 none;
none;
 ic50 = 0.08 uM
297.375 C16 H15 N3 O S 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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
3 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
4 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 3LQF - MRY C4 H10 O4 C([C@H]([C....
9 4GH5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 36I; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 36I 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 36I; Similar ligands found: 148
No: Ligand Similarity coefficient
1 9KQ 0.9822
2 1AV 0.9449
3 BHF 0.9407
4 IK1 0.9374
5 5F3 0.9364
6 TQ1 0.9314
7 YEX 0.9309
8 8HH 0.9276
9 6JJ 0.9275
10 X8E 0.9255
11 HM5 0.9224
12 4UB 0.9212
13 CFK 0.9208
14 761 0.9186
15 362 0.9153
16 MKQ 0.9150
17 XEZ 0.9149
18 07U 0.9126
19 VAR 0.9108
20 P9I 0.9103
21 57D 0.9094
22 5E1 0.9090
23 43L 0.9090
24 K2C 0.9074
25 GDK 0.9056
26 O74 0.9054
27 IRG 0.9047
28 4FY 0.9032
29 LU2 0.9028
30 IZA 0.9027
31 9XZ 0.9027
32 74Z 0.9014
33 6TJ 0.9013
34 3WL 0.9008
35 KMP 0.8992
36 QUE 0.8992
37 6JM 0.8982
38 3C3 0.8982
39 C9Q 0.8980
40 34L 0.8976
41 3GX 0.8964
42 K6B 0.8958
43 OTA 0.8945
44 O9Q 0.8937
45 AGI 0.8933
46 T1D 0.8933
47 DDC 0.8920
48 66P 0.8906
49 OPA 0.8901
50 M3W 0.8901
51 BJ4 0.8889
52 0H5 0.8884
53 4QX 0.8877
54 5E2 0.8872
55 5NN 0.8870
56 EVU 0.8868
57 NAR 0.8861
58 CDJ 0.8857
59 VKE 0.8855
60 K6N 0.8853
61 K8W 0.8846
62 3JC 0.8846
63 OAI 0.8840
64 JT2 0.8838
65 FX5 0.8834
66 4R0 0.8831
67 TDH 0.8828
68 8XT 0.8826
69 5DN 0.8826
70 SGW 0.8823
71 K6Z 0.8821
72 HKK 0.8820
73 4E2 0.8816
74 509 0.8814
75 E3U 0.8811
76 AXX 0.8807
77 PP1 0.8806
78 Q17 0.8803
79 6JO 0.8796
80 NU3 0.8791
81 7M2 0.8789
82 4E3 0.8788
83 A73 0.8788
84 H2W 0.8785
85 7M5 0.8778
86 5P3 0.8775
87 W8L 0.8775
88 FSE 0.8774
89 O9Z 0.8771
90 YE7 0.8765
91 2HW 0.8763
92 AO6 0.8760
93 O9T 0.8756
94 5KN 0.8755
95 6JP 0.8752
96 MYC 0.8748
97 2T4 0.8745
98 BUX 0.8739
99 BIT 0.8738
100 JTF 0.8734
101 E9L 0.8733
102 DXK 0.8733
103 GWD 0.8729
104 PLG 0.8727
105 2T6 0.8725
106 CC6 0.8724
107 I46 0.8717
108 MRI 0.8715
109 7LU 0.8710
110 57U 0.8709
111 3NG 0.8709
112 KOM 0.8707
113 MYU 0.8704
114 ZRM 0.8701
115 JYM 0.8690
116 CWE 0.8690
117 BL7 0.8689
118 338 0.8684
119 LJW 0.8683
120 CQU 0.8679
121 YJX 0.8677
122 QR2 0.8676
123 2NJ 0.8674
124 5JW 0.8672
125 SAK 0.8671
126 VT3 0.8671
127 BL6 0.8667
128 FSZ 0.8664
129 BRY 0.8661
130 RDL 0.8659
131 2AN 0.8654
132 5WW 0.8653
133 UXH 0.8647
134 SU9 0.8638
135 MNX 0.8637
136 14I 0.8629
137 LF5 0.8628
138 CLI 0.8627
139 609 0.8626
140 5SB 0.8615
141 Y3 0.8603
142 DFV 0.8590
143 T28 0.8575
144 4F8 0.8559
145 HM4 0.8555
146 CUE 0.8537
147 O83 0.8524
148 MC 0.8522
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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