Receptor
PDB id Resolution Class Description Source Keywords
1WDA 2.3 Å EC: 3.5.3.15 CRYSTAL STRUCTURE OF HUMAN PEPTIDYLARGININE DEIMINASE TYPE4 COMPLEX WITH BENZOYL-L-ARGININE AMIDE HOMO SAPIENS POST-TRANSLATIONAL ENZYME HYDROLASE
Ref.: STRUCTURAL BASIS FOR CA(2+)-INDUCED ACTIVATION OF H NAT.STRUCT.MOL.BIOL. V. 11 777 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAG A:801;
Valid;
none;
submit data
277.322 C13 H19 N5 O2 c1ccc...
CA A:900;
A:901;
A:902;
A:903;
A:904;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:905;
A:906;
A:907;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WDA 2.3 Å EC: 3.5.3.15 CRYSTAL STRUCTURE OF HUMAN PEPTIDYLARGININE DEIMINASE TYPE4 COMPLEX WITH BENZOYL-L-ARGININE AMIDE HOMO SAPIENS POST-TRANSLATIONAL ENZYME HYDROLASE
Ref.: STRUCTURAL BASIS FOR CA(2+)-INDUCED ACTIVATION OF H NAT.STRUCT.MOL.BIOL. V. 11 777 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WDA - BAG C13 H19 N5 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WDA - BAG C13 H19 N5 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1WDA - BAG C13 H19 N5 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BAG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BAG 1 1
2 IAR 0.4 0.704545
Similar Ligands (3D)
Ligand no: 1; Ligand: BAG; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SUG 0.9021
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WDA; Ligand: BAG; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1wda.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6NIC KQY 5.72207
Pocket No.: 2; Query (leader) PDB : 1WDA; Ligand: BAG; 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: 1wda.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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