Receptor
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 CATHEPSIN 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:1260;
A:1261;
A:1262;
B:1454;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
NAG NAG A:3010;
A:3020;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
S35 A:1259;
 Valid;
 none;
 ic50 = 0.005 uM
483.532 C26 H30 F N3 O5 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 CATHEPSIN 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
Ligand no: 1; Ligand: S35; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S35 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZ3; Ligand: S35; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4az3.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EW9 5VC 0.03007 0.41799 3.22581
2 1WDN GLN 0.01852 0.40795 3.87097
3 1VDC FAD 0.02154 0.40171 3.87097
4 5BVE 4VG 0.009105 0.42547 4.51613
5 2GU8 796 0.01578 0.41091 5.80645
6 4XH0 ADP 0.02953 0.40295 6.33333
7 1JQ3 AAT 0.0118 0.40022 8.10811
8 4JOB TLA 0.01632 0.40686 9
9 2I0D MUT 0.03618 0.40002 9.09091
10 2X4Z X4Z 0.009345 0.40461 10.9677
11 5DEY 59T 0.0218 0.40299 15.4839
12 2I7C AAT 0.009248 0.40595 19.3548
13 1XRO LEU 0.0004418 0.46318 23.2082
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