Receptor
PDB id Resolution Class Description Source Keywords
3KJQ 1.8 Å EC: 3.4.22.61 CASPASE 8 WITH COVALENT INHIBITOR HOMO SAPIENS CASPASE 8 APOPTOSIS KINETICS PEPTIDOMIMETIC INHIBITOR URDISEASE MUTATION PHOSPHOPROTEIN PROTEASE THIOL PROTEASEALLOSTERIC HYDROLASE
Ref.: KINETIC AND STRUCTURAL CHARACTERIZATION OF CASPASE-CASPASE-8 INHIBITION BY A NOVEL CLASS OF IRREVERSIB INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1804 1817 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B94 A:480;
A:481;
Part of Protein;
Valid;
none;
none;
Ki = 1.32 uM
591.997 C26 H30 Cl N5 O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KJQ 1.8 Å EC: 3.4.22.61 CASPASE 8 WITH COVALENT INHIBITOR HOMO SAPIENS CASPASE 8 APOPTOSIS KINETICS PEPTIDOMIMETIC INHIBITOR URDISEASE MUTATION PHOSPHOPROTEIN PROTEASE THIOL PROTEASEALLOSTERIC HYDROLASE
Ref.: KINETIC AND STRUCTURAL CHARACTERIZATION OF CASPASE-CASPASE-8 INHIBITION BY A NOVEL CLASS OF IRREVERSIB INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1804 1817 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KJQ Ki = 1.32 uM B94 C26 H30 Cl N5 O9 CC(=O)[C@H....
2 2QL9 Ki = 0.94 nM GLN GLY HIS GLY GLU n/a n/a
3 6BFJ - ACE ASP GLU VAL ASP 0QE n/a n/a
4 6PDQ - ACE ASP GLU VAL ASP n/a n/a
5 1NME - 159 C9 H11 N O5 S2 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B94; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B94 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: B94; Similar ligands found: 6
No: Ligand Similarity coefficient
1 49G 0.8795
2 EA4 0.8788
3 U73 0.8747
4 8PC 0.8631
5 EFQ 0.8589
6 UL7 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KJQ; Ligand: B94; 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: 3kjq.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KJQ; Ligand: B94; 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: 3kjq.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KJQ; Ligand: B94; 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: 3kjq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KJQ; Ligand: B94; 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: 3kjq.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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