Receptor
PDB id Resolution Class Description Source Keywords
5DU8 2.23 Å EC: 4.2.1.17 CRYSTAL STRUCTURE OF M. TUBERCULOSIS ECHA6 BOUND TO GSK572A MYCOBACTERIUM TUBERCULOSIS LYASE ENOYL-COA HYDRATASE-LIKE LIPID BINDING PROTEIN
Ref.: THPP TARGET ASSIGNMENT REVEALS ECHA6 AS AN ESSENTIA ACID SHUTTLE IN MYCOBACTERIA. NAT MICROBIOL V. 1 15006 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5FK B:301;
A:301;
C:301;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 1.9 uM
447.429 C22 H21 F4 N5 O CCc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DUF 1.5 Å EC: 4.2.1.17 CRYSTAL STRUCTURE OF M. TUBERCULOSIS ECHA6 BOUND TO LIGAND G MYCOBACTERIUM TUBERCULOSIS ENOYL-COA HYDRATASE-LIKE LYASE LIPID BINDING PROTEIN
Ref.: THPP TARGET ASSIGNMENT REVEALS ECHA6 AS AN ESSENTIA ACID SHUTTLE IN MYCOBACTERIA. NAT MICROBIOL V. 1 15006 2016
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
4 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
4 5DTW Kd = 3.5 uM 5F9 C41 H74 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5DU8 Kd = 1.9 uM 5FK C22 H21 F4 N5 O CCc1ccc(cc....
2 5DU4 Kd = 5.6 uM 5FF C24 H25 F3 N4 O2 CCc1ccc(cc....
3 5DUF ic50 = 1.8 uM G7A C16 H16 F3 N3 O2 CCc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5FK; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 5FK 1 1
2 5FF 0.717391 0.863636
3 G7A 0.62069 0.806452
Similar Ligands (3D)
Ligand no: 1; Ligand: 5FK; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5DUF; Ligand: G7A; 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: 5duf.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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