Receptor
PDB id Resolution Class Description Source Keywords
4AZ0 2.17 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH 8A. HOMO SAPIENS HYDROLASE DRUG DISCOVERY CARDIOVASCULAR DRUG
Ref.: NOVEL BETA-AMINO ACID DERIVATIVES AS INHIBITORS OF A. J.MED.CHEM. V. 55 7636 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1263;
A:1264;
A:1265;
A:1266;
B:1456;
B:1457;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
NAG NAG C:1;
D:1;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
S61 A:1262;
Valid;
none;
ic50 = 0.038 uM
383.373 C20 H18 F N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZ3 2.04 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH 15A HOMO SAPIENS HYDROLASE DRUG DISCOVERY CARBOXYPEPTIDASE CARDIOVASCULAR
Ref.: NOVEL BETA-AMINO ACID DERIVATIVES AS INHIBITORS OF A. J.MED.CHEM. V. 55 7636 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S61; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S61 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S61; 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 : 4AZ3; Ligand: S35; 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: 4az3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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