Receptor
PDB id Resolution Class Description Source Keywords
6PDQ 1.83 Å EC: 3.-.-.- ANCESTRAL EFFECTOR CASPASE 3/6/7 HOMO SAPIENS ANCESTRAL EFFECTOR CASPASE PROTEASE ANCESTRAL PROTEIN RECONSTRUCTION APOPTOSIS
Ref.: RESURRECTION OF ANCESTRAL EFFECTOR CASPASES IDENTIF NETWORKS FOR EVOLUTION OF SUBSTRATE SPECIFICITY. BIOCHEM.J. V. 476 3475 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE ASP GLU VAL ASP F:1;
G:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PDQ 1.83 Å EC: 3.-.-.- ANCESTRAL EFFECTOR CASPASE 3/6/7 HOMO SAPIENS ANCESTRAL EFFECTOR CASPASE PROTEASE ANCESTRAL PROTEIN RECONSTRUCTION APOPTOSIS
Ref.: RESURRECTION OF ANCESTRAL EFFECTOR CASPASES IDENTIF NETWORKS FOR EVOLUTION OF SUBSTRATE SPECIFICITY. BIOCHEM.J. V. 476 3475 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6PDQ - ACE ASP GLU VAL ASP 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 261 families.
1 6PDQ - ACE ASP GLU VAL ASP n/a n/a
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: ACE ASP GLU VAL ASP; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE ASP GLU VAL ASP; Similar ligands found: 3
No: Ligand Similarity coefficient
1 ACE ASP GLU VAL ASP 1.0000
2 ACE ASP GLU VAL ASP 0QE 0.9796
3 ACE VAL GLU ILE ASA 0.9162
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PDQ; Ligand: ACE ASP GLU VAL ASP; 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: 6pdq.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PDQ; Ligand: ACE ASP GLU VAL ASP; 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: 6pdq.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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