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Receptor
PDB id Resolution Class Description Source Keywords
2FOI 2.5 Å EC: 1.3.1.9 SYNTHESIS, BIOLOGICAL ACTIVITY, AND X-RAY CRYSTAL STRUCTURAL OF DIARYL ETHER INHIBITORS OF MALARIAL ENOYL ACP REDUCTASE. PLASMODIUM FALCIPARUM ENOYL REDUCTASE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: X-RAY STRUCTURAL ANALYSIS OF PLASMODIUM FALCIPARUM ACYL CARRIER PROTEIN REDUCTASE AS A PATHWAY TOWARD OPTIMIZATION OF TRICLOSAN ANTIMALARIAL EFFICACY. J.BIOL.CHEM. V. 282 25436 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
JPA A:500;
B:501;
Valid;
Valid;
none;
none;
ic50 = 440 nM
345.219 C19 H14 Cl2 O2 Cc1cc...
NAD A:450;
B:451;
Invalid;
Invalid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FOI 2.5 Å EC: 1.3.1.9 SYNTHESIS, BIOLOGICAL ACTIVITY, AND X-RAY CRYSTAL STRUCTURAL OF DIARYL ETHER INHIBITORS OF MALARIAL ENOYL ACP REDUCTASE. PLASMODIUM FALCIPARUM ENOYL REDUCTASE ROSSMANN FOLD OXIDOREDUCTASE
Ref.: X-RAY STRUCTURAL ANALYSIS OF PLASMODIUM FALCIPARUM ACYL CARRIER PROTEIN REDUCTASE AS A PATHWAY TOWARD OPTIMIZATION OF TRICLOSAN ANTIMALARIAL EFFICACY. J.BIOL.CHEM. V. 282 25436 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2FOI ic50 = 440 nM JPA C19 H14 Cl2 O2 Cc1ccccc1c....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2FOI ic50 = 440 nM JPA C19 H14 Cl2 O2 Cc1ccccc1c....
2 2NQ8 ic50 = 320 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
3 1NHG Ki = 0.05 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
4 1NNU Ki = 0.015 uM TCT C16 H11 Cl O3 c1cc(cc2c1....
5 1NHW Ki = 14.3 uM TCC C12 H9 Cl2 N O c1ccc(c(c1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2FOI ic50 = 440 nM JPA C19 H14 Cl2 O2 Cc1ccccc1c....
2 2NQ8 ic50 = 320 nM ZID C27 H30 N8 O15 P2 c1cnccc1C(....
3 1NHG Ki = 0.05 uM TCL C12 H7 Cl3 O2 c1cc(c(cc1....
4 1NNU Ki = 0.015 uM TCT C16 H11 Cl O3 c1cc(cc2c1....
5 1NHW Ki = 14.3 uM TCC C12 H9 Cl2 N O c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JPA; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 JPA 1 1
2 TCL 0.535714 0.88
3 FT1 0.492063 0.814815
4 FT3 0.47619 0.6875
5 FT2 0.46875 0.785714
6 JPM 0.457143 0.851852
7 JPJ 0.450704 0.785714
8 JPN 0.445946 0.758621
9 8PC 0.432432 0.676471
10 JPL 0.418919 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 2foi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2CFC NAD 1.6
2 4G86 BNT 2.97398
3 3CH6 311 3.33333
4 3CH6 NAP 3.33333
5 4ITH RCM 3.34572
6 1U7T TDT 4.21456
7 4A34 FUL 4.7619
8 5JAQ NAI 4.92611
9 3EUT DCR 5
10 1ZBQ NAD 5.57621
11 3RV5 DXC 5.61798
12 2QCS ANP 6.3197
13 6AYI C3G 6.53266
14 3ITJ FAD 6.66667
15 2WYA HMG 6.69145
16 4EUE NAI 7.0632
17 4J7U YTZ 7.43494
18 4J7U NAP 7.43494
19 1XSE NDP 8.33333
20 1OYJ GSH 8.65801
21 1DL5 SAH 9.66543
22 1H82 FAD 10
23 3FHI ANP 11.039
24 1WMA AB3 11.1524
25 1WMA NDP 11.1524
26 4HSU FAD 11.6667
27 4FWE FAD 11.6667
28 6FP4 FAD 11.6667
29 3VZS CAA 12.0623
30 3VZS NAP 12.0623
31 3BPX SAL 13.3333
32 3K7M FAD 13.3333
33 3KP6 SAL 13.3333
34 4K26 SFF 13.4058
35 4RJD TFP 13.6364
36 5L4S 6KX 15
37 5L4S NAP 15
38 1OAA OAA 16.6667
39 1PZX PLM 18.3333
40 4WB7 ATP 20
41 5OJI ISN 20.7692
42 5OJI NAP 20.7692
43 4UDK BMA 21.6667
44 1Q19 SSC 21.6667
45 4CNK FAD 23.3333
46 5EPO TUD 26.6667
47 2WSB NAD 28.3333
48 6CI9 NAP 30
49 1W6U HXC 31.5985
50 4FC7 NAP 33.3333
51 4FC7 COA 33.3333
52 2AE2 PTO 35
53 2AE2 NAP 35
54 4WKB TDI 40
55 3OID TCL 45
56 3OID NDP 45
57 2WYV NAD 46.6667
58 4D42 NAP 48.3333
59 4D42 W0I 48.3333
Pocket No.: 2; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 2foi.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3CZ7 ACO 3.71747
2 2ZFN ACO 3.71747
3 5F2T PLM 3.71747
4 2X32 OTP 8.33333
5 5V03 658 11.7647
6 2BJU IH4 15
7 3WCA FPS 16.6667
8 5K4W NAI 18.9591
9 1VL8 NAP 45
Pocket No.: 3; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 2foi.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5K4W THR 18.9591
Pocket No.: 4; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2foi.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2foi.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE 6.59341
Pocket No.: 6; Query (leader) PDB : 2FOI; Ligand: JPA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2foi.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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