Receptor
PDB id Resolution Class Description Source Keywords
4w4s 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B29 A:401;
 Valid;
 none;
 ic50 = 9.5 uM
448.3 C20 H18 O8 P2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W4S 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ENT-KAURENE SYNTHASE BJKS FROM BRADYRHI JAPONICUM IN COMPLEX WITH BPH-629 BRADYRHIZOBIUM DIAZOEFFICIENS USDA 110ORGANISM_TAXID: 224911 ALPHA DOMAIN KAURENE CYCLIZATION ENT-CPP BIOSYNTHETIC PRO
Ref.: STRUCTURE, FUNCTION AND INHIBITION OF ENT-KAURENE S FROM BRADYRHIZOBIUM JAPONICUM. SCI REP V. 4 6214 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4XLY - ECP C20 H36 O7 P2 C/C(=CCOP(....
2 4W4S ic50 = 9.5 uM B29 C20 H18 O8 P2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B29; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B29 1 1
2 B28 0.402597 0.829268
3 B08 0.402597 0.829268
Similar Ligands (3D)
Ligand no: 1; Ligand: B29; Similar ligands found: 2
No: Ligand Similarity coefficient
1 364 0.9377
2 B76 0.8856
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W4S; Ligand: B29; 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: 4w4s.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback