Receptor
PDB id Resolution Class Description Source Keywords
4K7O 1.98 Å NON-ENZYME: OTHER HUMAN PEROXIREDOXIN 5 WITH A FRAGMENT HOMO SAPIENS ENZYME CYTOSOL OXIDOREDUCTASE
Ref.: COMPARING BINDING MODES OF ANALOGOUS FRAGMENTS USIN FRAGMENT-BASED DRUG DESIGN: APPLICATION TO PRDX5 PLOS ONE V. 9 02300 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS C:201;
B:202;
A:202;
B:203;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
EKZ C:202;
B:201;
A:201;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 50 uM
166.217 C10 H14 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4K7O 1.98 Å NON-ENZYME: OTHER HUMAN PEROXIREDOXIN 5 WITH A FRAGMENT HOMO SAPIENS ENZYME CYTOSOL OXIDOREDUCTASE
Ref.: COMPARING BINDING MODES OF ANALOGOUS FRAGMENTS USIN FRAGMENT-BASED DRUG DESIGN: APPLICATION TO PRDX5 PLOS ONE V. 9 02300 2014
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1HD2 - BEZ C7 H6 O2 c1ccc(cc1)....
2 4K7N Kd = 330 uM MCT C7 H8 O2 Cc1ccc(c(c....
3 4K7I Kd = 1500 uM CAQ C6 H6 O2 c1ccc(c(c1....
4 1OC3 - BEZ C7 H6 O2 c1ccc(cc1)....
5 4MMM Kd = 150 uM BP7 C12 H10 O2 c1ccc(cc1)....
6 1H4O - BEZ C7 H6 O2 c1ccc(cc1)....
7 4K7O Kd = 50 uM EKZ C10 H14 O2 CC(C)(C)c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1HD2 - BEZ C7 H6 O2 c1ccc(cc1)....
2 4K7N Kd = 330 uM MCT C7 H8 O2 Cc1ccc(c(c....
3 4K7I Kd = 1500 uM CAQ C6 H6 O2 c1ccc(c(c1....
4 1OC3 - BEZ C7 H6 O2 c1ccc(cc1)....
5 4MMM Kd = 150 uM BP7 C12 H10 O2 c1ccc(cc1)....
6 1H4O - BEZ C7 H6 O2 c1ccc(cc1)....
7 4K7O Kd = 50 uM EKZ C10 H14 O2 CC(C)(C)c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1HD2 - BEZ C7 H6 O2 c1ccc(cc1)....
2 4K7N Kd = 330 uM MCT C7 H8 O2 Cc1ccc(c(c....
3 4K7I Kd = 1500 uM CAQ C6 H6 O2 c1ccc(c(c1....
4 1OC3 - BEZ C7 H6 O2 c1ccc(cc1)....
5 4MMM Kd = 150 uM BP7 C12 H10 O2 c1ccc(cc1)....
6 1H4O - BEZ C7 H6 O2 c1ccc(cc1)....
7 4K7O Kd = 50 uM EKZ C10 H14 O2 CC(C)(C)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EKZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EKZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio5) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio5) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4K7O; Ligand: EKZ; 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: 4k7o.bio3) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4K7O; Ligand: EKZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4k7o.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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