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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2foi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; 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: 2) in the query (biounit: 2foi.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; 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: 3) in the query (biounit: 2foi.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2foi.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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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