Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
9KQ D:1248;
B:1248;
Valid;
Valid;
none;
none;
ic50 = 0.02 uM
273.292 C16 H11 N5 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: 9KQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 9KQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 9KQ; Similar ligands found: 114
No: Ligand Similarity coefficient
1 36I 0.9822
2 1AV 0.9519
3 5E1 0.9380
4 CFK 0.9379
5 IRG 0.9376
6 8HH 0.9368
7 IK1 0.9363
8 IZA 0.9256
9 P9I 0.9237
10 07U 0.9236
11 TQ1 0.9223
12 HM5 0.9205
13 5DN 0.9187
14 5F3 0.9159
15 VAR 0.9135
16 ROL 0.9133
17 BHF 0.9119
18 YEX 0.9096
19 O74 0.9092
20 5E2 0.9082
21 X8E 0.9052
22 JWD 0.9029
23 2T6 0.8994
24 Q17 0.8991
25 509 0.8990
26 ZO0 0.8990
27 761 0.8985
28 ALH 0.8971
29 ZO9 0.8963
30 K2C 0.8958
31 KLB 0.8958
32 O83 0.8956
33 6TJ 0.8942
34 PP1 0.8931
35 6BD 0.8912
36 XEZ 0.8910
37 CQU 0.8909
38 3C3 0.8897
39 VKE 0.8893
40 JT2 0.8883
41 4UB 0.8882
42 57D 0.8862
43 HKK 0.8862
44 AB3 0.8854
45 FSZ 0.8853
46 74Z 0.8845
47 MC 0.8816
48 BJ4 0.8809
49 DCS 0.8802
50 HXP 0.8796
51 AGI 0.8795
52 AO6 0.8794
53 MKQ 0.8794
54 4PX 0.8791
55 Y3 0.8788
56 362 0.8786
57 K6Z 0.8777
58 57Q 0.8776
59 9XZ 0.8763
60 LCS 0.8763
61 S0K 0.8757
62 PLG 0.8755
63 QUE 0.8753
64 KMP 0.8753
65 RYS 0.8752
66 5P3 0.8743
67 0H5 0.8730
68 1M1 0.8726
69 PP3 0.8713
70 4F8 0.8707
71 LJW 0.8706
72 LU2 0.8705
73 3NG 0.8701
74 GDK 0.8699
75 7BD 0.8692
76 O9Z 0.8670
77 KB8 0.8666
78 2AN 0.8664
79 CC6 0.8663
80 C9Q 0.8656
81 1X8 0.8656
82 SGW 0.8654
83 4QX 0.8651
84 NAR 0.8647
85 4FY 0.8646
86 TDH 0.8644
87 4R0 0.8640
88 580 0.8637
89 3WL 0.8636
90 MNX 0.8635
91 196 0.8634
92 4E3 0.8630
93 34L 0.8630
94 53X 0.8625
95 UXH 0.8625
96 O9T 0.8621
97 6JM 0.8612
98 7M2 0.8610
99 LF5 0.8606
100 8WZ 0.8599
101 K6B 0.8589
102 HM4 0.8588
103 P1T 0.8587
104 T62 0.8586
105 K6N 0.8585
106 18F 0.8585
107 1S1 0.8581
108 BL6 0.8573
109 EVU 0.8573
110 F0G 0.8572
111 U19 0.8564
112 8XT 0.8546
113 PLI 0.8546
114 ZRM 0.8529
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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