Receptor
PDB id Resolution Class Description Source Keywords
3FWA 1.5 Å EC: 1.21.3.3 STRUCTURE OF BERBERINE BRIDGE ENZYME, C166A VARIANT IN COMPL (S)-RETICULINE ESCHSCHOLZIA CALIFORNICA BI-COVALENT FLAVINYLATION N-GLYCOSYLATION ALAKLOID BIOSYNTOXIDOREDUCTASE ALKALOID METABOLISM CYTOPLASMIC VESICLE FFLAVOPROTEIN GLYCOPROTEIN
Ref.: STRUCTURAL ROLES OF BIOCOVALENT FLANINYLATION IN BE BRIDGE ENZYME TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1;
 Part of Protein;
 none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MG A:526;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
NAG A:525;
 Part of Protein;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG MAN B:1;
 Part of Protein;
 none;
 submit data
n/a n/a
REN A:2;
 Valid;
 none;
 submit data
329.39 C19 H23 N O4 C[N@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW9 1.49 Å EC: 1.21.3.3 STRUCTURE OF BERBERINE BRIDGE ENZYME IN COMPLEX WITH (S)-SCO ESCHSCHOLZIA CALIFORNICA BI-COVALENT FLAVINYLATION N-GLYCOSYLATION ALAKLOID BIOSYNTOXIDOREDUCTASE ALKALOID METABOLISM CYTOPLASMIC VESICLE FFLAVOPROTEIN GLYCOPROTEIN
Ref.: STRUCTURAL ROLES OF BIOCOVALENT FLANINYLATION IN BE BRIDGE ENZYME TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FW9 - SLX C19 H21 N O4 COc1ccc2c(....
2 3GSY - DEH C19 H18 N O4 COc1ccc2cc....
3 3FWA - REN C19 H23 N O4 C[N@@]1CCc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FW9 - SLX C19 H21 N O4 COc1ccc2c(....
2 3GSY - DEH C19 H18 N O4 COc1ccc2cc....
3 3FWA - REN C19 H23 N O4 C[N@@]1CCc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FW9 - SLX C19 H21 N O4 COc1ccc2c(....
2 3GSY - DEH C19 H18 N O4 COc1ccc2cc....
3 3FWA - REN C19 H23 N O4 C[N@@]1CCc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: REN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 REN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: REN; Similar ligands found: 7
No: Ligand Similarity coefficient
1 2H4 0.9454
2 RC0 0.8808
3 AJL 0.8724
4 658 0.8677
5 BHF 0.8626
6 CK8 0.8624
7 E3U 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3FW9; Ligand: SLX; 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: 3fw9.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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