Receptor
PDB id Resolution Class Description Source Keywords
1r1j 2.35 Å EC: 3.4.24.11 STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPECIFIC AND INHIBITORS HOMO SAPIENS ENKEPHALINASE GLYCOPROTEIN METALLOPROTEASE HYDROLASE
Ref.: STRUCTURAL ANALYSIS OF NEPRILYSIN WITH VARIOUS SPEC POTENT INHIBITORS. ACTA CRYSTALLOGR.,SECT.D V. 60 392 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:752;
A:753;
A:754;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
OIR A:2001;
Valid;
none;
Ki = 2.3 nM
400.491 C21 H24 N2 O4 S C[C@@...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YB9 2.4 Å EC: 3.4.24.11 CRYSTAL STRUCTURE OF HUMAN NEUTRAL ENDOPEPTIDASE COMPLEXED WITH A HETEROARYLALANINE DIACID. HOMO SAPIENS HYDROLASE NEPRILYSINE METALLOPROTEINASE
Ref.: SYNTHESIS AND EVALUATION OF HETEROARYLALANINE DIACI POTENT AND SELECTIVE NEUTRAL ENDOPEPTIDASE INHIBITO BIOORG.MED.CHEM.LETT. V. 21 3404 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1R1H Ki = 1.2 nM BIR C21 H27 N2 O5 P C[C@@H](C(....
2 1DMT - RDF C23 H34 N3 O10 P C[C@H]1[C@....
3 2YB9 ic50 = 0.6 nM HA0 C24 H30 N2 O6 CCC[C@H](C....
4 5JMY - 6LD C22 H25 N O5 C[C@H](C[C....
5 4CTH - RDF C23 H34 N3 O10 P C[C@H]1[C@....
6 1Y8J ic50 = 0.04 uM STS C15 H16 N3 S c1ccc(cc1)....
7 1R1J Ki = 2.3 nM OIR C21 H24 N2 O4 S C[C@@H](C(....
8 6SUK ic50 = 8 nM FT8 C19 H24 N2 O4 S2 c1ccc(cc1)....
9 3DWB ic50 = 0.65 uM RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OIR; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 OIR 1 1
2 TI1 0.730159 0.75
3 TI2 0.641791 0.871795
4 ORT PHE 66N 0.466667 0.622222
5 ING 0.45 0.658537
6 ALA PHE THR 0.444444 0.75
7 KEL 0.442857 0.666667
8 ACE PHE ALA THR ALA NH2 0.43038 0.697674
9 LEU SER PRO ASP SER PHE LEU ASN ASP 0.415584 0.666667
10 SER PHE ALA ASN GLY 0.413793 0.612245
11 SFK 0.411765 0.642857
12 ALA PHE 0.409091 0.72973
13 BWX 0.405405 0.789474
14 CYS ASP PTR ALA ASN PHE LYS 0.404762 0.625
15 ACE LEU PHE 0.402778 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: OIR; 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 : 2YB9; Ligand: HA0; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 8.24742
2 1NU4 MLA 8.24742
3 1NU4 MLA 8.24742
Pocket No.: 2; Query (leader) PDB : 2YB9; Ligand: HA0; 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: 2yb9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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