Receptor
PDB id Resolution Class Description Source Keywords
2BVE 2.2 Å NON-ENZYME: IMMUNE STRUCTURE OF THE N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH 2-PHENYL-PROP5AC MUS MUSCULUS IMMUNE SYSTEM IMMUNOGLOBULIN LECTIN SUPERFAMILY CARBOHYDRATE BINDING SIGLEC INHIBITOR DESIGN CELL ADHESION
Ref.: CRYSTALLOGRAPHIC AND IN SILICO ANALYSIS OF THE SIALOSIDE-BINDING CHARACTERISTICS OF THE SIGLEC SIALOADHESIN. J.MOL.BIOL. V. 365 1469 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH5 A:1120;
B:1119;
Valid;
Valid;
none;
none;
ic50 = 215 uM
413.419 C19 H27 N O9 CCC(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BVE 2.2 Å NON-ENZYME: IMMUNE STRUCTURE OF THE N-TERMINAL OF SIALOADHESIN IN COMPLEX WITH 2-PHENYL-PROP5AC MUS MUSCULUS IMMUNE SYSTEM IMMUNOGLOBULIN LECTIN SUPERFAMILY CARBOHYDRATE BINDING SIGLEC INHIBITOR DESIGN CELL ADHESION
Ref.: CRYSTALLOGRAPHIC AND IN SILICO ANALYSIS OF THE SIALOSIDE-BINDING CHARACTERISTICS OF THE SIGLEC SIALOADHESIN. J.MOL.BIOL. V. 365 1469 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 42 families.
1 1OD9 - BND C19 H26 N2 O9 CC(=O)N[C@....
2 2BVE ic50 = 215 uM PH5 C19 H27 N O9 CCC(=O)N[C....
3 1URL - ALA GLY HIS THR TRP GLY HIA SIA n/a n/a
4 1QFO - SIA C11 H19 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PH5; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PH5 1 1
2 MN0 0.53012 0.851852
3 18D 0.52439 0.865385
4 MNA 0.493976 0.818182
5 423 0.471698 0.662338
6 BND 0.44898 0.807018
7 425 0.423423 0.662338
8 MUS 0.420561 0.766667
9 NGE 0.413793 0.846154
10 NGC 0.413793 0.846154
11 4U0 0.403509 0.888889
12 4U1 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BVE; Ligand: PH5; 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: 2bve.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BVE; Ligand: PH5; 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: 2bve.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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