Receptor
PDB id Resolution Class Description Source Keywords
4KXB 2.4 Å EC: 3.4.11.7 CRYSTAL STRUCTURE OF HUMAN AMINOPEPTIDASE A COMPLEXED WITH B HOMO SAPIENS ZINC-AMINOPEPTIDASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO CENTRAL HYPERTENSION REGUL HUMAN AMINOPEPTIDASE A. J.BIOL.CHEM. V. 288 25638 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BES A:1017;
 Valid;
 none;
 submit data
308.373 C16 H24 N2 O4 CC(C)...
NAG NAG B:1;
G:1;
C:1;
F:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
ZN A:1001;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
NAG NAG NAG D:1;
E:1;
 Invalid;
Invalid;
 none;
none;
 submit data
611.598 n/a O=C(N...
NAG A:1006;
 Invalid;
 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
4KX8 2.4 Å EC: 3.4.11.7 CRYSTAL STRUCTURE OF HUMAN AMINOPEPTIDASE A COMPLEXED WITH A HOMO SAPIENS ZINC-AMINOPEPTIDASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO CENTRAL HYPERTENSION REGUL HUMAN AMINOPEPTIDASE A. J.BIOL.CHEM. V. 288 25638 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KX8 - L2O VAL VAL ASP n/a n/a
2 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4KX8 - L2O VAL VAL ASP n/a n/a
2 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4FYS Kd = 15 uM VAL TYR ILE HIS PRO PHE n/a n/a
2 4FYT - L2O VAL VAL ASP n/a n/a
3 4FYR - BES C16 H24 N2 O4 CC(C)C[C@@....
4 6T6R - MNZ C20 H28 O4 C[C@@H]1C[....
5 6Q4R - HJ5 C24 H32 N3 O4 P C#CC[C@H](....
6 5AB0 ic50 = 26 nM 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN n/a n/a
7 4NZ8 - ALA ALA ALA ALA ALA ALA n/a n/a
8 4NAQ - ALA ALA ALA ALA ALA ALA ALA n/a n/a
9 4OU3 Ki = 38.7 uM CYS ASN GLY ARG CYS GLY n/a n/a
10 4KX8 - L2O VAL VAL ASP n/a n/a
11 4KXB - BES C16 H24 N2 O4 CC(C)C[C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BES; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BES 1 1
2 D50 0.731343 0.829787
3 D66 0.704918 0.886364
4 PHE LEU 0.484848 0.756098
5 002 0.481013 0.68
6 ALA PHE 0.460317 0.658537
7 ING 0.433333 0.636364
8 ACE LEU PHE 0.428571 0.72093
9 LEU SER PRO ASP SER PHE LEU ASN ASP 0.421053 0.755556
10 ALA LEU ASP LEU PHE 0.421053 0.767442
11 SFK 0.41791 0.697674
12 7K0 0.411765 0.616667
13 BWX 0.410959 0.756098
Similar Ligands (3D)
Ligand no: 1; Ligand: BES; Similar ligands found: 1
No: Ligand Similarity coefficient
1 N4N 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KX8; Ligand: L2O VAL VAL ASP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4kx8.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZXG S23 17.5862
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