Receptor
PDB id Resolution Class Description Source Keywords
3R5J 1.77 Å EC: 3.4.22.55 CRYSTAL STRUCTURE OF ACTIVE CASPASE-2 BOUND WITH AC-ADVAD-CH HOMO SAPIENS HYDROLASE APOPTOSIS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND ENZYMATIC INSIGHTS INTO CASPASE-2 PR SUBSTRATE RECOGNITION AND CATALYSIS. J.BIOL.CHEM. V. 286 34147 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ALA ASP VAL ALA ASA E:401;
F:401;
 Valid;
Valid;
 none;
none;
 submit data
513.504 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R5J 1.77 Å EC: 3.4.22.55 CRYSTAL STRUCTURE OF ACTIVE CASPASE-2 BOUND WITH AC-ADVAD-CH HOMO SAPIENS HYDROLASE APOPTOSIS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND ENZYMATIC INSIGHTS INTO CASPASE-2 PR SUBSTRATE RECOGNITION AND CATALYSIS. J.BIOL.CHEM. V. 286 34147 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3R5J - ACE ALA ASP VAL ALA ASA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3R5J - ACE ALA ASP VAL ALA ASA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3R5J - ACE ALA ASP VAL ALA ASA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE ALA ASP VAL ALA ASA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE ALA ASP VAL ALA ASA 1 1
2 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.561644 0.918919
3 GLY VAL ASP ASP ASP 0.5 0.894737
4 ACE VAL GLU ILE ASA 0.433735 0.842105
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ALA ASP VAL ALA ASA; 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 : 3R5J; Ligand: ACE ALA ASP VAL ALA ASA; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3r5j.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5JFT ACE ASP GLU VAL ASP 0QE 46.875
2 5JFT ACE ASP GLU VAL ASP 0QE 46.875
3 5IBP ACE ASP GLU VAL ASP 0QE 49.375
4 6BFO ACE ASP GLU VAL ASP 0QE 49.375
Pocket No.: 2; Query (leader) PDB : 3R5J; Ligand: ACE ALA ASP VAL ALA ASA; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3r5j.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5JFT ACE ASP GLU VAL ASP 0QE 46.875
2 5JFT ACE ASP GLU VAL ASP 0QE 46.875
3 5IBP ACE ASP GLU VAL ASP 0QE 49.375
4 6BFO ACE ASP GLU VAL ASP 0QE 49.375
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