Receptor
PDB id Resolution Class Description Source Keywords
5LUB 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN LEGUMAIN (AEP) IN COMPLEX WITH CO HOMO SAPIENS CYSTEINE PROTEASE ALLOSTERIC INHIBITOR ASPARAGINYL ENDOPEPALZHEIMER-prime S DISEASE HYDROLASE
Ref.: INHIBITION OF DELTA-SECRETASE IMPROVES COGNITIVE FU IN MOUSE MODELS OF ALZHEIMER'S DISEASE. NAT COMMUN V. 8 14740 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3Y7 B:304;
Valid;
none;
ic50 = 0.7 uM
220.228 C10 H12 N4 O2 c1cc(...
NAG NAG A:304;
B:301;
A:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG A:301;
B:303;
Invalid;
Invalid;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LUB 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN LEGUMAIN (AEP) IN COMPLEX WITH CO HOMO SAPIENS CYSTEINE PROTEASE ALLOSTERIC INHIBITOR ASPARAGINYL ENDOPEPALZHEIMER-prime S DISEASE HYDROLASE
Ref.: INHIBITION OF DELTA-SECRETASE IMPROVES COGNITIVE FU IN MOUSE MODELS OF ALZHEIMER'S DISEASE. NAT COMMUN V. 8 14740 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5LUB ic50 = 0.7 uM 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
2 5LU9 - 3Y7 C10 H12 N4 O2 c1cc(c2c(c....
3 5LU8 - 5KN C14 H21 N3 O2 c1cc(c(cc1....
4 5LUA - 5KN C14 H21 N3 O2 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3Y7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3Y7 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LUB; Ligand: 3Y7; 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: 5lub.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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