Receptor
PDB id Resolution Class Description Source Keywords
4BNV 2.5 Å EC: 1.1.1.100 CRYSTAL STRUCTURE OF 3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCT FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH 1-(2-CHLOROPHENM ETHYLBENZIMIDAZOL-2-YL)UREA AT 2.5A RESOLUTION PSEUDOMONAS AERUGINOSA OXIDOREDUCTASE ROSSMANN FOLD FATTY ACID BIOSYNTHESIS
Ref.: DISCOVERY OF AN ALLOSTERIC INHIBITOR BINDING SITE I RESOLUTION ACS CHEM.BIOL. V. 8 2518 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Q7U B:1247;
D:1247;
 Valid;
Valid;
 none;
none;
 ic50 = 0.03 uM
300.743 C15 H13 Cl N4 O Cn1c2...
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 (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VL8 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1X7G - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2RH4 Ki = 15 uM EMO C15 H10 O5 Cc1cc2c(c(....
4 4N5M - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
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 1H5Q - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1NFF - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1XKQ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 5YSS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3SJ7 Kd = 53.93 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
12 1ZEM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 5O43 Ki = 42 nM 9JQ C18 H14 F2 N2 O2 CN(c1ccc(c....
14 6FFB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 5EN4 Ki = 64 nM 5Q6 C18 H12 F N O4 c1cc(c(c(c....
16 5O6X Ki = 6 nM 9MK C17 H12 F N O2 Cc1ccc2c(c....
17 6HNO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 5L7T Ki = 26 nM 6QJ C19 H14 F N O3 Cc1cc(ccc1....
19 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
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 1G0O Ki = 14 nM PYQ C11 H11 N O c1cc2c3c(c....
24 1CYD - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
25 1RWB - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 5Z2L Kd = 45 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 4KWH - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2CFC - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 6XEX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 3ICC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 5B4T - 3HR C4 H8 O3 C[C@H](CC(....
32 1AHI - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
33 2DTX - BMA C6 H12 O6 C([C@@H]1[....
34 2AG5 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
35 1JA9 Ki = 420 nM PYQ C11 H11 N O c1cc2c3c(c....
36 1UZN Kd = 11.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 3QWF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 1XHL - TNE C8 H13 N O CN1[C@H]2C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q7U; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Q7U 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Q7U; Similar ligands found: 212
No: Ligand Similarity coefficient
1 36K 0.9754
2 F5N 0.9413
3 1V8 0.9205
4 97K 0.9187
5 T5J 0.9185
6 TVC 0.9144
7 E3U 0.9084
8 ZUF 0.9083
9 797 0.9080
10 FX5 0.9076
11 CZ0 0.9076
12 6JM 0.9075
13 272 0.9070
14 EEY 0.9059
15 FNT 0.9054
16 BHF 0.9036
17 517 0.9031
18 34L 0.9028
19 HWB 0.9026
20 P5W 0.9007
21 QUE 0.9007
22 BUX 0.8991
23 IDZ 0.8989
24 18E 0.8984
25 KMP 0.8982
26 BIT 0.8981
27 40N 0.8976
28 SU9 0.8964
29 UN9 0.8959
30 LIG 0.8957
31 1EL 0.8953
32 8M5 0.8951
33 FSE 0.8951
34 FXE 0.8951
35 3XL 0.8950
36 UUL 0.8948
37 BL6 0.8948
38 5KN 0.8947
39 4ZW 0.8941
40 ESM 0.8935
41 F08 0.8933
42 Q92 0.8929
43 BL7 0.8925
44 55H 0.8924
45 MYU 0.8901
46 3WL 0.8900
47 69W 0.8897
48 CC6 0.8894
49 MRI 0.8893
50 1AJ 0.8890
51 362 0.8888
52 8V7 0.8880
53 MYC 0.8880
54 39R 0.8877
55 1UR 0.8876
56 X8E 0.8875
57 YEX 0.8875
58 7FZ 0.8874
59 1V0 0.8872
60 LU2 0.8857
61 4HG 0.8857
62 IXM 0.8855
63 HH6 0.8855
64 6JO 0.8849
65 AGI 0.8849
66 BER 0.8847
67 0MB 0.8846
68 39Z 0.8845
69 2QU 0.8843
70 4UB 0.8840
71 1FJ 0.8840
72 SNJ 0.8835
73 6JP 0.8830
74 1UT 0.8829
75 06R 0.8828
76 29F 0.8828
77 7LU 0.8827
78 AO 0.8826
79 QUG 0.8825
80 9X0 0.8824
81 27M 0.8824
82 609 0.8823
83 DFL 0.8823
84 338 0.8822
85 NU3 0.8820
86 YH4 0.8820
87 4RG 0.8819
88 9XZ 0.8818
89 PIQ 0.8814
90 AZN 0.8814
91 ECS 0.8808
92 NAR 0.8800
93 43G 0.8800
94 LI7 0.8797
95 1UZ 0.8796
96 A63 0.8794
97 3TI 0.8793
98 27F 0.8792
99 20D 0.8789
100 1V4 0.8784
101 6BK 0.8780
102 DX2 0.8772
103 19E 0.8771
104 4P9 0.8769
105 DQH 0.8769
106 7G2 0.8765
107 38E 0.8762
108 U14 0.8762
109 4AU 0.8761
110 BRY 0.8760
111 BL4 0.8759
112 A05 0.8758
113 BGC BGC 0.8757
114 WG8 0.8755
115 A64 0.8752
116 6FX 0.8751
117 4V9 0.8751
118 O9T 0.8748
119 1V1 0.8746
120 08C 0.8741
121 CUE 0.8740
122 OUA 0.8738
123 6B5 0.8733
124 JRO 0.8732
125 57D 0.8732
126 E9L 0.8732
127 GWD 0.8726
128 FDM 0.8725
129 RGK 0.8723
130 MXM 0.8722
131 XAV 0.8720
132 P34 0.8718
133 738 0.8715
134 4B8 0.8714
135 X2L 0.8708
136 NB7 0.8707
137 AV7 0.8706
138 RF2 0.8698
139 0U7 0.8698
140 A73 0.8695
141 KU1 0.8694
142 5WW 0.8691
143 F36 0.8689
144 EMU 0.8677
145 OUG 0.8674
146 K8W 0.8673
147 DN8 0.8672
148 SQM 0.8672
149 NKH 0.8672
150 XEZ 0.8669
151 INR 0.8669
152 6QT 0.8669
153 M3W 0.8665
154 79X 0.8664
155 25F 0.8663
156 U12 0.8663
157 DX7 0.8662
158 SDN 0.8660
159 3F4 0.8659
160 VT3 0.8654
161 T21 0.8654
162 A9E 0.8648
163 UL1 0.8648
164 245 0.8647
165 MBT 0.8644
166 FYE 0.8643
167 57U 0.8633
168 SZ5 0.8632
169 CDJ 0.8630
170 CK8 0.8624
171 CWE 0.8623
172 801 0.8622
173 YH1 0.8621
174 1FL 0.8620
175 KWV 0.8620
176 1AV 0.8620
177 HCC 0.8618
178 UMP 0.8616
179 X2M 0.8612
180 NBJ 0.8611
181 1V3 0.8609
182 SLX 0.8608
183 1XS 0.8605
184 4KN 0.8604
185 5Z5 0.8602
186 7FC 0.8598
187 WLH 0.8594
188 IY5 0.8594
189 TMP 0.8591
190 NOM 0.8586
191 2ZI 0.8583
192 103 0.8579
193 XYP XYP 0.8578
194 PZX 0.8575
195 TQ1 0.8574
196 DEH 0.8568
197 NIF 0.8567
198 NKI 0.8565
199 3GX 0.8563
200 Q0K 0.8560
201 EQU 0.8555
202 EST 0.8554
203 1HP 0.8553
204 47V 0.8550
205 ZEA 0.8550
206 N18 0.8548
207 GLC GLC 0.8547
208 MR4 0.8544
209 AQN 0.8538
210 01I 0.8520
211 9CE 0.8520
212 658 0.8517
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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